(2Z,5Z,7Z)-9-methylidene-N-[3-[(E)-3-[(1S,12R)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,4-dihydroazonine-2-carboxamide

C32H27N5O3S — CID 139419026

IUPAC(2Z,5Z,7Z)-9-methylidene-N-[3-[(E)-3-[(1S,12R)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,4-dihydroazonine-2-carboxamide
SMILESC=C1/C=C\C=C/C/C=C(/C(=O)Nc2cnc3[nH]cc(/C=C/C(=O)N4C[C@@H]5C[C@]56C4=CC(=O)c4scc(C)c46)c3c2)N1
InChIInChI=1S/C32H27N5O3S/c1-18-17-41-29-25(38)12-26-32(28(18)29)13-21(32)16-37(26)27(39)10-9-20-14-33-30-23(20)11-22(15-34-30)36-31(40)24-8-6-4-3-5-7-19(2)35-24/h3-5,7-12,14-15,17,21,35H,2,6,13,16H2,1H3,(H,33,34)(H,36,40)/b4-3-,7-5-,10-9+,24-8-/t21-,32+/m0/s1
InChIKeyWXDCSYUUGKALRW-CKUMJPPHSA-N
MW561.67 g/mol
LogP5.27
Rot. Bonds4

About (2Z,5Z,7Z)-9-methylidene-N-[3-[(E)-3-[(1S,12R)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,4-dihydroazonine-2-carboxamide

(2Z,5Z,7Z)-9-methylidene-N-[3-[(E)-3-[(1S,12R)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,4-dihydroazonine-2-carboxamide (PubChem CID 139419026) has the molecular formula C32H27N5O3S and a molecular weight of 561.67 g/mol. Its IUPAC name is (2Z,5Z,7Z)-9-methylidene-N-[3-[(E)-3-[(1S,12R)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,4-dihydroazonine-2-carboxamide.

Molecular Properties

Compound Name(2Z,5Z,7Z)-9-methylidene-N-[3-[(E)-3-[(1S,12R)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,4-dihydroazonine-2-carboxamide
PubChem CID139419026
Molecular FormulaC32H27N5O3S
Molecular Weight561.67 g/mol
Exact Mass561.18
IUPAC Name(2Z,5Z,7Z)-9-methylidene-N-[3-[(E)-3-[(1S,12R)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,4-dihydroazonine-2-carboxamide
SMILESC=C1/C=C\C=C/C/C=C(/C(=O)Nc2cnc3[nH]cc(/C=C/C(=O)N4C[C@@H]5C[C@]56C4=CC(=O)c4scc(C)c46)c3c2)N1
InChIInChI=1S/C32H27N5O3S/c1-18-17-41-29-25(38)12-26-32(28(18)29)13-21(32)16-37(26)27(39)10-9-20-14-33-30-23(20)11-22(15-34-30)36-31(40)24-8-6-4-3-5-7-19(2)35-24/h3-5,7-12,14-15,17,21,35H,2,6,13,16H2,1H3,(H,33,34)(H,36,40)/b4-3-,7-5-,10-9+,24-8-/t21-,32+/m0/s1
InChIKeyWXDCSYUUGKALRW-CKUMJPPHSA-N
XLogP5.27
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.67
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2Z,5Z,7Z)-9-methylidene-N-[3-[(E)-3-[(1S,12R)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,4-dihydroazonine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,5Z,7Z)-9-methylidene-N-[3-[(E)-3-[(1S,12R)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,4-dihydroazonine-2-carboxamide?
The IUPAC name of (2Z,5Z,7Z)-9-methylidene-N-[3-[(E)-3-[(1S,12R)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,4-dihydroazonine-2-carboxamide (CID 139419026) is (2Z,5Z,7Z)-9-methylidene-N-[3-[(E)-3-[(1S,12R)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,4-dihydroazonine-2-carboxamide.
What is the SMILES notation for (2Z,5Z,7Z)-9-methylidene-N-[3-[(E)-3-[(1S,12R)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,4-dihydroazonine-2-carboxamide?
The canonical SMILES for (2Z,5Z,7Z)-9-methylidene-N-[3-[(E)-3-[(1S,12R)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,4-dihydroazonine-2-carboxamide is C=C1/C=C\C=C/C/C=C(/C(=O)Nc2cnc3[nH]cc(/C=C/C(=O)N4C[C@@H]5C[C@]56C4=CC(=O)c4scc(C)c46)c3c2)N1.
What is the InChIKey of (2Z,5Z,7Z)-9-methylidene-N-[3-[(E)-3-[(1S,12R)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,4-dihydroazonine-2-carboxamide?
The InChIKey is WXDCSYUUGKALRW-CKUMJPPHSA-N. The full InChI is InChI=1S/C32H27N5O3S/c1-18-17-41-29-25(38)12-26-32(28(18)29)13-21(32)16-37(26)27(39)10-9-20-14-33-30-23(20)11-22(15-34-30)36-31(40)24-8-6-4-3-5-7-19(2)35-24/h3-5,7-12,14-15,17,21,35H,2,6,13,16H2,1H3,(H,33,34)(H,36,40)/b4-3-,7-5-,10-9+,24-8-/t21-,32+/m0/s1.
What are the key properties of (2Z,5Z,7Z)-9-methylidene-N-[3-[(E)-3-[(1S,12R)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,4-dihydroazonine-2-carboxamide?
(2Z,5Z,7Z)-9-methylidene-N-[3-[(E)-3-[(1S,12R)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,4-dihydroazonine-2-carboxamide has a molecular weight of 561.67 g/mol, XLogP of 5.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z,7Z)-9-methylidene-N-[3-[(E)-3-[(1S,12R)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,4-dihydroazonine-2-carboxamide is sourced from PubChem (CID 139419026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).