(2S,7S)-15-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methylsulfonyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one

C51H60N16O5S — CID 158449294

IUPAC(2S,7S)-15-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methylsulfonyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one
SMILESCN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)[C@H]3CCCC[C@@H]3NC5=O)nc2)CC1.CS(=O)(=O)c1ncc2cc3n(c2n1)[C@H]1CCCC[C@@H]1NC3=O.Cc1ncc2cc3n(c2n1)[C@H]1CCCC[C@@H]1NC3=O
InChIInChI=1S/C23H28N8O.C14H16N4O3S.C14H16N4O/c1-29-8-10-30(11-9-29)16-6-7-20(24-14-16)27-23-25-13-15-12-19-22(32)26-17-4-2-3-5-18(17)31(19)21(15)28-23;1-22(20,21)14-15-7-8-6-11-13(19)16-9-4-2-3-5-10(9)18(11)12(8)17-14;1-8-15-7-9-6-12-14(19)17-10-4-2-3-5-11(10)18(12)13(9)16-8/h6-7,12-14,17-18H,2-5,8-11H2,1H3,(H,26,32)(H,24,25,27,28);6-7,9-10H,2-5H2,1H3,(H,16,19);6-7,10-11H,2-5H2,1H3,(H,17,19)/t17-,18-;9-,10-;10-,11-/m000/s1
InChIKeyHDTYBOXHQRCUHY-XTQYFMIISA-N
MW1009.21 g/mol
LogP5.58
Rot. Bonds4

About (2S,7S)-15-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methylsulfonyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one

(2S,7S)-15-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methylsulfonyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one (PubChem CID 158449294) has the molecular formula C51H60N16O5S and a molecular weight of 1009.21 g/mol. Its IUPAC name is (2S,7S)-15-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methylsulfonyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one.

Molecular Properties

Compound Name(2S,7S)-15-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methylsulfonyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one
PubChem CID158449294
Molecular FormulaC51H60N16O5S
Molecular Weight1009.21 g/mol
Exact Mass1008.47
IUPAC Name(2S,7S)-15-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methylsulfonyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one
SMILESCN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)[C@H]3CCCC[C@@H]3NC5=O)nc2)CC1.CS(=O)(=O)c1ncc2cc3n(c2n1)[C@H]1CCCC[C@@H]1NC3=O.Cc1ncc2cc3n(c2n1)[C@H]1CCCC[C@@H]1NC3=O
InChIInChI=1S/C23H28N8O.C14H16N4O3S.C14H16N4O/c1-29-8-10-30(11-9-29)16-6-7-20(24-14-16)27-23-25-13-15-12-19-22(32)26-17-4-2-3-5-18(17)31(19)21(15)28-23;1-22(20,21)14-15-7-8-6-11-13(19)16-9-4-2-3-5-10(9)18(11)12(8)17-14;1-8-15-7-9-6-12-14(19)17-10-4-2-3-5-11(10)18(12)13(9)16-8/h6-7,12-14,17-18H,2-5,8-11H2,1H3,(H,26,32)(H,24,25,27,28);6-7,9-10H,2-5H2,1H3,(H,16,19);6-7,10-11H,2-5H2,1H3,(H,17,19)/t17-,18-;9-,10-;10-,11-/m000/s1
InChIKeyHDTYBOXHQRCUHY-XTQYFMIISA-N
XLogP5.58
TPSA244.97 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds4
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.21
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze (2S,7S)-15-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methylsulfonyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one with MolForge

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Related Compounds

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CID 170078366
14-[[5-[4-(2-aminoacetyl)piperazin-1-yl]-2-pyridinyl]amino]-7-methyl-1,7,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-8-one
CID 70900380
(13S)-12-methyl-4-[(5-piperazin-1-yl-2-pyridinyl)amino]-13-propyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
CID 121419915
7-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-N-phenylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 156634860
(13R)-13-butan-2-yl-4-[(5-piperazin-1-yl-2-pyridinyl)amino]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
CID 86303150
(13S)-13-butan-2-yl-4-[(5-piperazin-1-yl-2-pyridinyl)amino]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
CID 69087599
7-cyclopentyl-2-[[5-(4-cyclopentylpiperazin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 142764115
2-[[5-(azetidin-1-yl)-2-pyridinyl]amino]-8-cyclopentyl-6-ethylpyrido[2,3-d]pyrimidin-7-one
CID 22329937
14-[[5-(3,5-dimethylpiperazin-1-yl)-2-pyridinyl]amino]-3,11,13,15-tetrazatricyclo[9.7.0.012,17]octadeca-1(18),12,14,16-tetraen-2-one
CID 126571441
8-cyclopentyl-6-(2-ethoxyethenyl)-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 90280914
7-cyclopentyl-2-[[5-[4-(3-hydroxypropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
CID 175224022
4-[[5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 145041166

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-15-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methylsulfonyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one?
The IUPAC name of (2S,7S)-15-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methylsulfonyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one (CID 158449294) is (2S,7S)-15-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methylsulfonyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one.
What is the SMILES notation for (2S,7S)-15-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methylsulfonyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one?
The canonical SMILES for (2S,7S)-15-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methylsulfonyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one is CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)[C@H]3CCCC[C@@H]3NC5=O)nc2)CC1.CS(=O)(=O)c1ncc2cc3n(c2n1)[C@H]1CCCC[C@@H]1NC3=O.Cc1ncc2cc3n(c2n1)[C@H]1CCCC[C@@H]1NC3=O.
What is the InChIKey of (2S,7S)-15-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methylsulfonyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one?
The InChIKey is HDTYBOXHQRCUHY-XTQYFMIISA-N. The full InChI is InChI=1S/C23H28N8O.C14H16N4O3S.C14H16N4O/c1-29-8-10-30(11-9-29)16-6-7-20(24-14-16)27-23-25-13-15-12-19-22(32)26-17-4-2-3-5-18(17)31(19)21(15)28-23;1-22(20,21)14-15-7-8-6-11-13(19)16-9-4-2-3-5-10(9)18(11)12(8)17-14;1-8-15-7-9-6-12-14(19)17-10-4-2-3-5-11(10)18(12)13(9)16-8/h6-7,12-14,17-18H,2-5,8-11H2,1H3,(H,26,32)(H,24,25,27,28);6-7,9-10H,2-5H2,1H3,(H,16,19);6-7,10-11H,2-5H2,1H3,(H,17,19)/t17-,18-;9-,10-;10-,11-/m000/s1.
What are the key properties of (2S,7S)-15-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methylsulfonyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one?
(2S,7S)-15-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methylsulfonyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one has a molecular weight of 1009.21 g/mol, XLogP of 5.58, 4 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-15-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methylsulfonyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one;(2S,7S)-15-methyl-1,8,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-10,12,14,16-tetraen-9-one is sourced from PubChem (CID 158449294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).