(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

C31H40N6O6S — CID 131918264

IUPAC(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
SMILESCOc1ccc2cc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCCN(C(=O)c1cc(-c3ccsc3)n[nH]1)CCCNC(=O)CC2
InChIInChI=1S/C31H40N6O6S/c1-21-30(40)36(2)13-4-5-14-37(31(41)25-18-24(34-35-25)23-11-16-44-20-23)15-6-12-32-28(38)10-8-22-7-9-26(42-3)27(17-22)43-19-29(39)33-21/h7,9,11,16-18,20-21H,4-6,8,10,12-15,19H2,1-3H3,(H,32,38)(H,33,39)(H,34,35)/t21-/m0/s1
InChIKeyRRTUTVPEQITFTJ-NRFANRHFSA-N
MW624.76 g/mol
LogP2.86
Rot. Bonds3

About (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

(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 (PubChem CID 131918264) has the molecular formula C31H40N6O6S and a molecular weight of 624.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131918264
Molecular FormulaC31H40N6O6S
Molecular Weight624.76 g/mol
Exact Mass624.27
IUPAC Name(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
SMILESCOc1ccc2cc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCCN(C(=O)c1cc(-c3ccsc3)n[nH]1)CCCNC(=O)CC2
InChIInChI=1S/C31H40N6O6S/c1-21-30(40)36(2)13-4-5-14-37(31(41)25-18-24(34-35-25)23-11-16-44-20-23)15-6-12-32-28(38)10-8-22-7-9-26(42-3)27(17-22)43-19-29(39)33-21/h7,9,11,16-18,20-21H,4-6,8,10,12-15,19H2,1-3H3,(H,32,38)(H,33,39)(H,34,35)/t21-/m0/s1
InChIKeyRRTUTVPEQITFTJ-NRFANRHFSA-N
XLogP2.86
TPSA145.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.76
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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)-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)-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)-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
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(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
CID 131929142
(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
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(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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(6S)-21-hydroxy-13-[1-(methoxymethyl)cyclopropanecarbonyl]-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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[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 121114541
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CID 70757998

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2cc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCCN(C(=O)c1cc(-c3ccsc3)n[nH]1)CCCNC(=O)CC2.
What is the InChIKey of (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?
The InChIKey is RRTUTVPEQITFTJ-NRFANRHFSA-N. The full InChI is InChI=1S/C31H40N6O6S/c1-21-30(40)36(2)13-4-5-14-37(31(41)25-18-24(34-35-25)23-11-16-44-20-23)15-6-12-32-28(38)10-8-22-7-9-26(42-3)27(17-22)43-19-29(39)33-21/h7,9,11,16-18,20-21H,4-6,8,10,12-15,19H2,1-3H3,(H,32,38)(H,33,39)(H,34,35)/t21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 624.76 g/mol, XLogP of 2.86, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131918264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).