(3S,7S)-5-(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl)-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione

C36H39N5O9 — CID 163313789

IUPAC(3S,7S)-5-(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl)-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
SMILESCOc1cc2cc(c1)C(=O)N[C@H]1CN(C(=O)c3cc4c(nc3OC)CN(C3CCCC3)C4=O)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2
InChIInChI=1S/C36H39N5O9/c1-46-24-10-21-11-25(12-24)49-19-32(42)37-15-20-8-9-23(13-30(20)47-2)50-31-18-40(16-29(31)38-33(21)43)35(44)27-14-26-28(39-34(27)48-3)17-41(36(26)45)22-6-4-5-7-22/h8-14,22,29,31H,4-7,15-19H2,1-3H3,(H,37,42)(H,38,43)/t29-,31-/m0/s1
InChIKeyAGJGXORUPGGKEV-SMCANUKXSA-N
MW685.73 g/mol
LogP2.72
Rot. Bonds5

About (3S,7S)-5-(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl)-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione

(3S,7S)-5-(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl)-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione (PubChem CID 163313789) has the molecular formula C36H39N5O9 and a molecular weight of 685.73 g/mol. Its IUPAC name is (3S,7S)-5-(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl)-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione.

Molecular Properties

Compound Name(3S,7S)-5-(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl)-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
PubChem CID163313789
Molecular FormulaC36H39N5O9
Molecular Weight685.73 g/mol
Exact Mass685.27
IUPAC Name(3S,7S)-5-(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl)-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
SMILESCOc1cc2cc(c1)C(=O)N[C@H]1CN(C(=O)c3cc4c(nc3OC)CN(C3CCCC3)C4=O)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2
InChIInChI=1S/C36H39N5O9/c1-46-24-10-21-11-25(12-24)49-19-32(42)37-15-20-8-9-23(13-30(20)47-2)50-31-18-40(16-29(31)38-33(21)43)35(44)27-14-26-28(39-34(27)48-3)17-41(36(26)45)22-6-4-5-7-22/h8-14,22,29,31H,4-7,15-19H2,1-3H3,(H,37,42)(H,38,43)/t29-,31-/m0/s1
InChIKeyAGJGXORUPGGKEV-SMCANUKXSA-N
XLogP2.72
TPSA157.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.73
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S,7S)-5-(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl)-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione with MolForge

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Related Compounds

(3S,7S)-5-acetyl-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
CID 164699300
(3S,7S)-12,21-dimethoxy-5-(2-methoxypyridine-4-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
CID 164697982
(3S,7S)-5-(5-fluoropyridine-3-carbonyl)-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
CID 163310647
(3S,7S)-12,21-dimethoxy-5-(3-methylbutanoyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
CID 164699201
(3S,7S)-5-[2-(benzotriazol-2-yl)acetyl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
CID 164691480
(3S,7S)-5-[3-(benzenesulfonyl)propanoyl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
CID 163312243
(3S,7S)-5-benzyl-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
CID 164690513
N-[2-[(3S,7S)-12,21-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaen-5-yl]-2-oxoethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 165422456
(3S,7S)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
CID 164694038
(3S,7S)-12,21-dimethoxy-5-[(4-pyridin-2-ylphenyl)methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
CID 164699563
(3R,8S)-22-methoxy-14-methyl-6-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione
CID 165426067
(3R,7R)-5-(5-chloro-2-fluorobenzoyl)-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione
CID 170510552

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-5-(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl)-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?
The IUPAC name of (3S,7S)-5-(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl)-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione (CID 163313789) is (3S,7S)-5-(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl)-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione.
What is the SMILES notation for (3S,7S)-5-(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl)-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?
The canonical SMILES for (3S,7S)-5-(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl)-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione is COc1cc2cc(c1)C(=O)N[C@H]1CN(C(=O)c3cc4c(nc3OC)CN(C3CCCC3)C4=O)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2.
What is the InChIKey of (3S,7S)-5-(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl)-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?
The InChIKey is AGJGXORUPGGKEV-SMCANUKXSA-N. The full InChI is InChI=1S/C36H39N5O9/c1-46-24-10-21-11-25(12-24)49-19-32(42)37-15-20-8-9-23(13-30(20)47-2)50-31-18-40(16-29(31)38-33(21)43)35(44)27-14-26-28(39-34(27)48-3)17-41(36(26)45)22-6-4-5-7-22/h8-14,22,29,31H,4-7,15-19H2,1-3H3,(H,37,42)(H,38,43)/t29-,31-/m0/s1.
What are the key properties of (3S,7S)-5-(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl)-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?
(3S,7S)-5-(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl)-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione has a molecular weight of 685.73 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-5-(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl)-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione is sourced from PubChem (CID 163313789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).