(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

C29H45N5O6 — CID 131941893

IUPAC(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
SMILESCOc1ccc2cc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCCN(C(=O)[C@@H]1CCCCN1)CCCNC(=O)CC2
InChIInChI=1S/C29H45N5O6/c1-21-28(37)33(2)16-6-7-17-34(29(38)23-9-4-5-14-30-23)18-8-15-31-26(35)13-11-22-10-12-24(39-3)25(19-22)40-20-27(36)32-21/h10,12,19,21,23,30H,4-9,11,13-18,20H2,1-3H3,(H,31,35)(H,32,36)/t21-,23-/m0/s1
InChIKeyGTRYTAQXNMAMIN-GMAHTHKFSA-N
MW559.71 g/mol
LogP1.24
Rot. Bonds2

About (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

(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 (PubChem CID 131941893) has the molecular formula C29H45N5O6 and a molecular weight of 559.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131941893
Molecular FormulaC29H45N5O6
Molecular Weight559.71 g/mol
Exact Mass559.34
IUPAC Name(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
SMILESCOc1ccc2cc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCCN(C(=O)[C@@H]1CCCCN1)CCCNC(=O)CC2
InChIInChI=1S/C29H45N5O6/c1-21-28(37)33(2)16-6-7-17-34(29(38)23-9-4-5-14-30-23)18-8-15-31-26(35)13-11-22-10-12-24(39-3)25(19-22)40-20-27(36)32-21/h10,12,19,21,23,30H,4-9,11,13-18,20H2,1-3H3,(H,31,35)(H,32,36)/t21-,23-/m0/s1
InChIKeyGTRYTAQXNMAMIN-GMAHTHKFSA-N
XLogP1.24
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.71
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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CID 131901214
(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-[[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
CID 131934619
(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)-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
CID 131927988
(6S)-21-methoxy-6,8-dimethyl-13-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-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-(5-methoxy-2-methylpyridine-4-carbonyl)-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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(3S,8R)-14,24-dimethoxy-6-[2-(1-methylindol-3-yl)acetyl]-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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(3S,8R)-6-(1-aminocyclobutanecarbonyl)-14,24-dimethoxy-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
CID 170506512
(3S,8R)-14,24-dimethoxy-6-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-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
CID 170507831

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2cc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCCN(C(=O)[C@@H]1CCCCN1)CCCNC(=O)CC2.
What is the InChIKey of (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?
The InChIKey is GTRYTAQXNMAMIN-GMAHTHKFSA-N. The full InChI is InChI=1S/C29H45N5O6/c1-21-28(37)33(2)16-6-7-17-34(29(38)23-9-4-5-14-30-23)18-8-15-31-26(35)13-11-22-10-12-24(39-3)25(19-22)40-20-27(36)32-21/h10,12,19,21,23,30H,4-9,11,13-18,20H2,1-3H3,(H,31,35)(H,32,36)/t21-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 559.71 g/mol, XLogP of 1.24, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131941893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).