(6S)-24-methoxy-6,8-dimethyl-13-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione

C33H47N5O7 — CID 131901214

IUPAC(6S)-24-methoxy-6,8-dimethyl-13-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione
SMILESCOc1ccc2cc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCCN(C(=O)c1ccc(C(C)C)n(C)c1=O)CCCNC(=O)CC2
InChIInChI=1S/C33H47N5O7/c1-22(2)26-13-12-25(32(42)37(26)5)33(43)38-18-8-7-17-36(4)31(41)23(3)35-30(40)21-45-28-20-24(10-14-27(28)44-6)11-15-29(39)34-16-9-19-38/h10,12-14,20,22-23H,7-9,11,15-19,21H2,1-6H3,(H,34,39)(H,35,40)/t23-/m0/s1
InChIKeyCBEQCQKRZZUQNW-QHCPKHFHSA-N
MW625.77 g/mol
LogP2.23
Rot. Bonds3

About (6S)-24-methoxy-6,8-dimethyl-13-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione

(6S)-24-methoxy-6,8-dimethyl-13-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione (PubChem CID 131901214) has the molecular formula C33H47N5O7 and a molecular weight of 625.77 g/mol. Its IUPAC name is (6S)-24-methoxy-6,8-dimethyl-13-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione.

Molecular Properties

Compound Name(6S)-24-methoxy-6,8-dimethyl-13-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione
PubChem CID131901214
Molecular FormulaC33H47N5O7
Molecular Weight625.77 g/mol
Exact Mass625.35
IUPAC Name(6S)-24-methoxy-6,8-dimethyl-13-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione
SMILESCOc1ccc2cc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCCN(C(=O)c1ccc(C(C)C)n(C)c1=O)CCCNC(=O)CC2
InChIInChI=1S/C33H47N5O7/c1-22(2)26-13-12-25(32(42)37(26)5)33(43)38-18-8-7-17-36(4)31(41)23(3)35-30(40)21-45-28-20-24(10-14-27(28)44-6)11-15-29(39)34-16-9-19-38/h10,12-14,20,22-23H,7-9,11,15-19,21H2,1-6H3,(H,34,39)(H,35,40)/t23-/m0/s1
InChIKeyCBEQCQKRZZUQNW-QHCPKHFHSA-N
XLogP2.23
TPSA139.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.77
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (6S)-24-methoxy-6,8-dimethyl-13-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione with MolForge

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Related Compounds

(6S)-24-methoxy-6,8-dimethyl-13-[(2S)-piperidine-2-carbonyl]-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione
CID 131941893
(6S)-24-methoxy-6,8-dimethyl-13-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione
CID 131918264
(6S)-13-(2,2-dimethylpent-4-enyl)-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione
CID 131938111
(6S)-13-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione
CID 131925301
(6S)-21-methoxy-6,8-dimethyl-13-[(2R)-oxolane-2-carbonyl]-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione
CID 131934619
(6S)-13-[3-(4-fluorophenyl)propanoyl]-21-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione
CID 131901278
(6S)-13-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-21-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-4,7,18-trione
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(3S,8R)-14,24-dimethoxy-6-(2-phenylbenzoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
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CID 169411168
(6S)-21-hydroxy-13-(2-methoxyacetyl)-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[17.3.1]tricosa-1(23),19,21-triene-4,7,18-trione
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Frequently Asked Questions

What is the IUPAC name of (6S)-24-methoxy-6,8-dimethyl-13-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione?
The IUPAC name of (6S)-24-methoxy-6,8-dimethyl-13-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione (CID 131901214) is (6S)-24-methoxy-6,8-dimethyl-13-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione.
What is the SMILES notation for (6S)-24-methoxy-6,8-dimethyl-13-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione?
The canonical SMILES for (6S)-24-methoxy-6,8-dimethyl-13-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione is COc1ccc2cc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCCN(C(=O)c1ccc(C(C)C)n(C)c1=O)CCCNC(=O)CC2.
What is the InChIKey of (6S)-24-methoxy-6,8-dimethyl-13-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione?
The InChIKey is CBEQCQKRZZUQNW-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H47N5O7/c1-22(2)26-13-12-25(32(42)37(26)5)33(43)38-18-8-7-17-36(4)31(41)23(3)35-30(40)21-45-28-20-24(10-14-27(28)44-6)11-15-29(39)34-16-9-19-38/h10,12-14,20,22-23H,7-9,11,15-19,21H2,1-6H3,(H,34,39)(H,35,40)/t23-/m0/s1.
What are the key properties of (6S)-24-methoxy-6,8-dimethyl-13-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione?
(6S)-24-methoxy-6,8-dimethyl-13-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione has a molecular weight of 625.77 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-24-methoxy-6,8-dimethyl-13-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione is sourced from PubChem (CID 131901214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).