7-methyl-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S)-3-prop-2-enoyliminocyclohexyl]-2-thia-5,11-diaza-7-stannatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C31H29N5O4SSn — CID 142369255

IUPAC7-methyl-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S)-3-prop-2-enoyliminocyclohexyl]-2-thia-5,11-diaza-7-stannatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)/N=C1\CCC[C@H](NC(=O)c2sc3nccc4c3c2NC(=O)[Sn]4(C)c2ccc(Oc3ccccc3)nc2C)C1
InChIInChI=1S/C18H16N4O3S.C12H10NO.CH3.Sn/c1-2-14(24)21-11-5-3-6-12(9-11)22-17(25)16-15(20-10-23)13-7-4-8-19-18(13)26-16;1-10-6-5-9-12(13-10)14-11-7-3-2-4-8-11;;/h2,4,8,12H,1,3,5-6,9H2,(H,20,23)(H,22,25);2-5,7-9H,1H3;1H3;/b21-11+;;;/t12-;;;/m0.../s1
InChIKeyAUARDYGWIDTBRV-MLKNQDFTSA-N
MW686.38 g/mol
LogP4.94
Rot. Bonds6

About 7-methyl-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S)-3-prop-2-enoyliminocyclohexyl]-2-thia-5,11-diaza-7-stannatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-methyl-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S)-3-prop-2-enoyliminocyclohexyl]-2-thia-5,11-diaza-7-stannatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 142369255) has the molecular formula C31H29N5O4SSn and a molecular weight of 686.38 g/mol. Its IUPAC name is 7-methyl-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S)-3-prop-2-enoyliminocyclohexyl]-2-thia-5,11-diaza-7-stannatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name7-methyl-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S)-3-prop-2-enoyliminocyclohexyl]-2-thia-5,11-diaza-7-stannatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID142369255
Molecular FormulaC31H29N5O4SSn
Molecular Weight686.38 g/mol
Exact Mass687.10
IUPAC Name7-methyl-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S)-3-prop-2-enoyliminocyclohexyl]-2-thia-5,11-diaza-7-stannatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)/N=C1\CCC[C@H](NC(=O)c2sc3nccc4c3c2NC(=O)[Sn]4(C)c2ccc(Oc3ccccc3)nc2C)C1
InChIInChI=1S/C18H16N4O3S.C12H10NO.CH3.Sn/c1-2-14(24)21-11-5-3-6-12(9-11)22-17(25)16-15(20-10-23)13-7-4-8-19-18(13)26-16;1-10-6-5-9-12(13-10)14-11-7-3-2-4-8-11;;/h2,4,8,12H,1,3,5-6,9H2,(H,20,23)(H,22,25);2-5,7-9H,1H3;1H3;/b21-11+;;;/t12-;;;/m0.../s1
InChIKeyAUARDYGWIDTBRV-MLKNQDFTSA-N
XLogP4.94
TPSA122.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.38
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-methyl-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S)-3-prop-2-enoyliminocyclohexyl]-2-thia-5,11-diaza-7-stannatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide with MolForge

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Related Compounds

PMID17929793C23c
CID 16659967
14-(4-Methylphenyl)-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
CID 16659966
(5R)-5-methyl-14-(4-methylphenyl)-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
CID 16659968
5-(4-Methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54585406
3-amino-6-(4-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]thieno[2,3-b]pyridine-2-carboxamide
CID 1086315
(5R)-14-(4-methoxyphenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
CID 23657393
5-(4-Methoxyphenyl)-13-(prop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23634326
3-amino-N-(2,3-difluorobenzyl)-4-methyl-6-(4-pyridylmethoxy)thieno[2,3-b]pyridine-2-carboxamide
CID 45142486
7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129219895
7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129219927
7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129219947
(R)-N-(1-Acryloylpyrrolidin-3-yl)-5-(*S)-(2-methyl-4-phenoxyphenyl)-4-oxo4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide.
CID 129219978

Frequently Asked Questions

What is the IUPAC name of 7-methyl-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S)-3-prop-2-enoyliminocyclohexyl]-2-thia-5,11-diaza-7-stannatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 7-methyl-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S)-3-prop-2-enoyliminocyclohexyl]-2-thia-5,11-diaza-7-stannatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 142369255) is 7-methyl-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S)-3-prop-2-enoyliminocyclohexyl]-2-thia-5,11-diaza-7-stannatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 7-methyl-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S)-3-prop-2-enoyliminocyclohexyl]-2-thia-5,11-diaza-7-stannatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 7-methyl-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S)-3-prop-2-enoyliminocyclohexyl]-2-thia-5,11-diaza-7-stannatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)/N=C1\CCC[C@H](NC(=O)c2sc3nccc4c3c2NC(=O)[Sn]4(C)c2ccc(Oc3ccccc3)nc2C)C1.
What is the InChIKey of 7-methyl-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S)-3-prop-2-enoyliminocyclohexyl]-2-thia-5,11-diaza-7-stannatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is AUARDYGWIDTBRV-MLKNQDFTSA-N. The full InChI is InChI=1S/C18H16N4O3S.C12H10NO.CH3.Sn/c1-2-14(24)21-11-5-3-6-12(9-11)22-17(25)16-15(20-10-23)13-7-4-8-19-18(13)26-16;1-10-6-5-9-12(13-10)14-11-7-3-2-4-8-11;;/h2,4,8,12H,1,3,5-6,9H2,(H,20,23)(H,22,25);2-5,7-9H,1H3;1H3;/b21-11+;;;/t12-;;;/m0.../s1.
What are the key properties of 7-methyl-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S)-3-prop-2-enoyliminocyclohexyl]-2-thia-5,11-diaza-7-stannatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
7-methyl-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S)-3-prop-2-enoyliminocyclohexyl]-2-thia-5,11-diaza-7-stannatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 686.38 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S)-3-prop-2-enoyliminocyclohexyl]-2-thia-5,11-diaza-7-stannatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 142369255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).