(10R,15S)-23-methoxy-13-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one

C32H35N3O6 — CID 131940008

IUPAC(10R,15S)-23-methoxy-13-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
SMILESCOc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3cc4c([nH]c3=O)CCCC4)C[C@@H]1NC(=O)CC2
InChIInChI=1S/C32H35N3O6/c1-39-28-11-9-20-10-12-30(36)33-26-18-35(32(38)24-17-22-6-2-3-8-25(22)34-31(24)37)14-13-27(26)40-19-21-5-4-7-23(15-21)41-29(28)16-20/h4-5,7,9,11,15-17,26-27H,2-3,6,8,10,12-14,18-19H2,1H3,(H,33,36)(H,34,37)/t26-,27+/m0/s1
InChIKeyDERPGHSLHMTSOT-RRPNLBNLSA-N
MW557.65 g/mol
LogP3.92
Rot. Bonds2

About (10R,15S)-23-methoxy-13-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one

(10R,15S)-23-methoxy-13-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one (PubChem CID 131940008) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is (10R,15S)-23-methoxy-13-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one.

Molecular Properties

Compound Name(10R,15S)-23-methoxy-13-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
PubChem CID131940008
Molecular FormulaC32H35N3O6
Molecular Weight557.65 g/mol
Exact Mass557.25
IUPAC Name(10R,15S)-23-methoxy-13-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
SMILESCOc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3cc4c([nH]c3=O)CCCC4)C[C@@H]1NC(=O)CC2
InChIInChI=1S/C32H35N3O6/c1-39-28-11-9-20-10-12-30(36)33-26-18-35(32(38)24-17-22-6-2-3-8-25(22)34-31(24)37)14-13-27(26)40-19-21-5-4-7-23(15-21)41-29(28)16-20/h4-5,7,9,11,15-17,26-27H,2-3,6,8,10,12-14,18-19H2,1H3,(H,33,36)(H,34,37)/t26-,27+/m0/s1
InChIKeyDERPGHSLHMTSOT-RRPNLBNLSA-N
XLogP3.92
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (10R,15S)-23-methoxy-13-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one with MolForge

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Related Compounds

(10R,15S)-23-methoxy-13-(5-methyl-1,2-oxazole-4-carbonyl)-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
CID 131939151
(10R,15S)-23-methoxy-13-[4-(2-oxopyrrolidin-1-yl)benzoyl]-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
CID 131917045
(10R,15S)-13-[2-(4-hydroxypiperidin-1-yl)acetyl]-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
CID 131898748
(10S,15R)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
CID 164638850
(10R,15S)-13-(2-imidazol-1-ylacetyl)-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
CID 131921436
(10R,15S)-13-(cyclobutanecarbonyl)-24-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one
CID 131903539
(10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(1-methylpiperidine-4-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione
CID 131924320
2-[(10R,15S)-25-methoxy-19-(3-methoxypropyl)-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-13-carbonyl]benzonitrile
CID 131947024
(10R,15S)-24-methoxy-19-(3-methoxypropyl)-13-(pyridine-2-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-17-one
CID 131913065
(10S,15S)-19-ethyl-26-methoxy-12-(1H-pyrrole-3-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 165421955
(10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(2-methylsulfanylbenzoyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione
CID 131929503
(10R,15S)-13-(1,3-dimethylpyrazole-4-carbonyl)-25-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 131898670

Frequently Asked Questions

What is the IUPAC name of (10R,15S)-23-methoxy-13-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one?
The IUPAC name of (10R,15S)-23-methoxy-13-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one (CID 131940008) is (10R,15S)-23-methoxy-13-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one.
What is the SMILES notation for (10R,15S)-23-methoxy-13-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one?
The canonical SMILES for (10R,15S)-23-methoxy-13-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one is COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3cc4c([nH]c3=O)CCCC4)C[C@@H]1NC(=O)CC2.
What is the InChIKey of (10R,15S)-23-methoxy-13-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one?
The InChIKey is DERPGHSLHMTSOT-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-39-28-11-9-20-10-12-30(36)33-26-18-35(32(38)24-17-22-6-2-3-8-25(22)34-31(24)37)14-13-27(26)40-19-21-5-4-7-23(15-21)41-29(28)16-20/h4-5,7,9,11,15-17,26-27H,2-3,6,8,10,12-14,18-19H2,1H3,(H,33,36)(H,34,37)/t26-,27+/m0/s1.
What are the key properties of (10R,15S)-23-methoxy-13-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one?
(10R,15S)-23-methoxy-13-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one has a molecular weight of 557.65 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-23-methoxy-13-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one is sourced from PubChem (CID 131940008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).