7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C30H34N6O3S — CID 129234177

IUPAC7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCCC[C@H]1NC(=O)c1sc2nccc3c2c1[nH]c(=C)n3-c1cnc(OC2CCCC2)cc1C
InChIInChI=1S/C30H34N6O3S/c1-4-24(37)34-20-11-7-8-12-21(20)35-29(38)28-27-26-22(13-14-31-30(26)40-28)36(18(3)33-27)23-16-32-25(15-17(23)2)39-19-9-5-6-10-19/h4,13-16,19-21,33H,1,3,5-12H2,2H3,(H,34,37)(H,35,38)/t20-,21+/m0/s1
InChIKeyWCPKEQLESKHAOF-LEWJYISDSA-N
MW558.71 g/mol
LogP4.63
Rot. Bonds7

About 7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129234177) has the molecular formula C30H34N6O3S and a molecular weight of 558.71 g/mol. Its IUPAC name is 7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID129234177
Molecular FormulaC30H34N6O3S
Molecular Weight558.71 g/mol
Exact Mass558.24
IUPAC Name7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCCC[C@H]1NC(=O)c1sc2nccc3c2c1[nH]c(=C)n3-c1cnc(OC2CCCC2)cc1C
InChIInChI=1S/C30H34N6O3S/c1-4-24(37)34-20-11-7-8-12-21(20)35-29(38)28-27-26-22(13-14-31-30(26)40-28)36(18(3)33-27)23-16-32-25(15-17(23)2)39-19-9-5-6-10-19/h4,13-16,19-21,33H,1,3,5-12H2,2H3,(H,34,37)(H,35,38)/t20-,21+/m0/s1
InChIKeyWCPKEQLESKHAOF-LEWJYISDSA-N
XLogP4.63
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.71
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129234177) is 7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N[C@H]1CCCC[C@H]1NC(=O)c1sc2nccc3c2c1[nH]c(=C)n3-c1cnc(OC2CCCC2)cc1C.
What is the InChIKey of 7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is WCPKEQLESKHAOF-LEWJYISDSA-N. The full InChI is InChI=1S/C30H34N6O3S/c1-4-24(37)34-20-11-7-8-12-21(20)35-29(38)28-27-26-22(13-14-31-30(26)40-28)36(18(3)33-27)23-16-32-25(15-17(23)2)39-19-9-5-6-10-19/h4,13-16,19-21,33H,1,3,5-12H2,2H3,(H,34,37)(H,35,38)/t20-,21+/m0/s1.
What are the key properties of 7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 558.71 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129234177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).