(2S,6S)-14-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,7,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-8-one

C22H26N8O — CID 170078366

IUPAC(2S,6S)-14-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,7,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-8-one
SMILESO=C1N[C@H]2CCC[C@@H]2n2c1cc1cnc(Nc3ccc(N4CCCNCC4)cn3)nc12
InChIInChI=1S/C22H26N8O/c31-21-18-11-14-12-25-22(28-20(14)30(18)17-4-1-3-16(17)26-21)27-19-6-5-15(13-24-19)29-9-2-7-23-8-10-29/h5-6,11-13,16-17,23H,1-4,7-10H2,(H,26,31)(H,24,25,27,28)/t16-,17-/m0/s1
InChIKeyNZTKARWCFLMBCE-IRXDYDNUSA-N
MW418.51 g/mol
LogP2.21
Rot. Bonds3

About (2S,6S)-14-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,7,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-8-one

(2S,6S)-14-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,7,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-8-one (PubChem CID 170078366) has the molecular formula C22H26N8O and a molecular weight of 418.51 g/mol. Its IUPAC name is (2S,6S)-14-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,7,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-8-one.

Molecular Properties

Compound Name(2S,6S)-14-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,7,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-8-one
PubChem CID170078366
Molecular FormulaC22H26N8O
Molecular Weight418.51 g/mol
Exact Mass418.22
IUPAC Name(2S,6S)-14-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,7,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-8-one
SMILESO=C1N[C@H]2CCC[C@@H]2n2c1cc1cnc(Nc3ccc(N4CCCNCC4)cn3)nc12
InChIInChI=1S/C22H26N8O/c31-21-18-11-14-12-25-22(28-20(14)30(18)17-4-1-3-16(17)26-21)27-19-6-5-15(13-24-19)29-9-2-7-23-8-10-29/h5-6,11-13,16-17,23H,1-4,7-10H2,(H,26,31)(H,24,25,27,28)/t16-,17-/m0/s1
InChIKeyNZTKARWCFLMBCE-IRXDYDNUSA-N
XLogP2.21
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,6S)-14-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,7,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-8-one with MolForge

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Related Compounds

(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
(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
(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
4-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-11-methyl-13-(2-methylpropyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
CID 170078335
8-cyclopentyl-6-(2-methylpropoxy)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 10152333
(E)-1-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbut-2-en-1-one
CID 163734758
ethyl 8-cyclopentyl-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 10128284
1-[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-3,3,3-trideuteriopropan-1-one
CID 147255708
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
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
2-[[5-(azetidin-1-yl)-2-pyridinyl]amino]-8-cyclopentyl-6-ethylpyrido[2,3-d]pyrimidin-7-one
CID 22329937

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-14-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,7,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-8-one?
The IUPAC name of (2S,6S)-14-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,7,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-8-one (CID 170078366) is (2S,6S)-14-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,7,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-8-one.
What is the SMILES notation for (2S,6S)-14-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,7,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-8-one?
The canonical SMILES for (2S,6S)-14-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,7,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-8-one is O=C1N[C@H]2CCC[C@@H]2n2c1cc1cnc(Nc3ccc(N4CCCNCC4)cn3)nc12.
What is the InChIKey of (2S,6S)-14-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,7,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-8-one?
The InChIKey is NZTKARWCFLMBCE-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H26N8O/c31-21-18-11-14-12-25-22(28-20(14)30(18)17-4-1-3-16(17)26-21)27-19-6-5-15(13-24-19)29-9-2-7-23-8-10-29/h5-6,11-13,16-17,23H,1-4,7-10H2,(H,26,31)(H,24,25,27,28)/t16-,17-/m0/s1.
What are the key properties of (2S,6S)-14-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,7,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-8-one?
(2S,6S)-14-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,7,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-8-one has a molecular weight of 418.51 g/mol, XLogP of 2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-14-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,7,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-8-one is sourced from PubChem (CID 170078366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).