4-[[5-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-11-methylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one

C29H38N8O — CID 170076847

IUPAC4-[[5-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-11-methylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
SMILESC[C@H]1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CN(C)C5=O)nc2)CCN1CC1CC1
InChIInChI=1S/C29H38N8O/c1-20-17-36(13-12-35(20)18-21-6-7-21)23-8-9-25(30-16-23)32-28-31-15-22-14-24-27(38)34(2)19-29(10-4-3-5-11-29)37(24)26(22)33-28/h8-9,14-16,20-21H,3-7,10-13,17-19H2,1-2H3,(H,30,31,32,33)/t20-/m0/s1
InChIKeyNGHBRXCNLVUJMT-FQEVSTJZSA-N
MW514.68 g/mol
LogP4.24
Rot. Bonds5

About 4-[[5-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-11-methylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one

4-[[5-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-11-methylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one (PubChem CID 170076847) has the molecular formula C29H38N8O and a molecular weight of 514.68 g/mol. Its IUPAC name is 4-[[5-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-11-methylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one.

Molecular Properties

Compound Name4-[[5-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-11-methylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
PubChem CID170076847
Molecular FormulaC29H38N8O
Molecular Weight514.68 g/mol
Exact Mass514.32
IUPAC Name4-[[5-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-11-methylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
SMILESC[C@H]1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CN(C)C5=O)nc2)CCN1CC1CC1
InChIInChI=1S/C29H38N8O/c1-20-17-36(13-12-35(20)18-21-6-7-21)23-8-9-25(30-16-23)32-28-31-15-22-14-24-27(38)34(2)19-29(10-4-3-5-11-29)37(24)26(22)33-28/h8-9,14-16,20-21H,3-7,10-13,17-19H2,1-2H3,(H,30,31,32,33)/t20-/m0/s1
InChIKeyNGHBRXCNLVUJMT-FQEVSTJZSA-N
XLogP4.24
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.68
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[5-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-11-methylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one with MolForge

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Related Compounds

4-[[5-[(3R)-3-methyl-4-propylpiperazin-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 144708289
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
4-[[5-[4-[3-(diethylamino)pyrrolidin-1-yl]piperidin-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 86304865
7-cyclopentyl-2-[[5-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
CID 175223981
11-methyl-4-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 162103870
N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine
CID 138556740
13-[[5-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]amino]-3,10,12,14-tetrazatricyclo[8.7.0.011,16]heptadeca-1(17),11,13,15-tetraen-2-ol
CID 135300903
2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[(5-piperazin-1-yl-2-pyridinyl)amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one
CID 159307931
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
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
4-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6,8-tetraene-14,1'-cyclohexane]-11-one
CID 118459722
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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-11-methylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one?
The IUPAC name of 4-[[5-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-11-methylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one (CID 170076847) is 4-[[5-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-11-methylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one.
What is the SMILES notation for 4-[[5-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-11-methylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one?
The canonical SMILES for 4-[[5-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-11-methylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one is C[C@H]1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CN(C)C5=O)nc2)CCN1CC1CC1.
What is the InChIKey of 4-[[5-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-11-methylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one?
The InChIKey is NGHBRXCNLVUJMT-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H38N8O/c1-20-17-36(13-12-35(20)18-21-6-7-21)23-8-9-25(30-16-23)32-28-31-15-22-14-24-27(38)34(2)19-29(10-4-3-5-11-29)37(24)26(22)33-28/h8-9,14-16,20-21H,3-7,10-13,17-19H2,1-2H3,(H,30,31,32,33)/t20-/m0/s1.
What are the key properties of 4-[[5-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-11-methylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one?
4-[[5-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-11-methylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one has a molecular weight of 514.68 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-11-methylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one is sourced from PubChem (CID 170076847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).