(2S,6R)-12-(1H-indole-2-carbonyl)-17-methoxy-4-(5-methyl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

C31H33N5O6 — CID 155917991

IUPAC(2S,6R)-12-(1H-indole-2-carbonyl)-17-methoxy-4-(5-methyl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
SMILESCOc1ccc2cc1OCCN(C(=O)c1cc3ccccc3[nH]1)CCCNC(=O)[C@H]1CN(C(=O)c3cc(C)on3)C[C@H]21
InChIInChI=1S/C31H33N5O6/c1-19-14-26(34-42-19)31(39)36-17-22-20-8-9-27(40-2)28(16-20)41-13-12-35(11-5-10-32-29(37)23(22)18-36)30(38)25-15-21-6-3-4-7-24(21)33-25/h3-4,6-9,14-16,22-23,33H,5,10-13,17-18H2,1-2H3,(H,32,37)/t22-,23+/m1/s1
InChIKeyOUOTYDINQVOTJW-PKTZIBPZSA-N
MW571.63 g/mol
LogP3.37
Rot. Bonds3

About (2S,6R)-12-(1H-indole-2-carbonyl)-17-methoxy-4-(5-methyl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

(2S,6R)-12-(1H-indole-2-carbonyl)-17-methoxy-4-(5-methyl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (PubChem CID 155917991) has the molecular formula C31H33N5O6 and a molecular weight of 571.63 g/mol. Its IUPAC name is (2S,6R)-12-(1H-indole-2-carbonyl)-17-methoxy-4-(5-methyl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

Molecular Properties

Compound Name(2S,6R)-12-(1H-indole-2-carbonyl)-17-methoxy-4-(5-methyl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
PubChem CID155917991
Molecular FormulaC31H33N5O6
Molecular Weight571.63 g/mol
Exact Mass571.24
IUPAC Name(2S,6R)-12-(1H-indole-2-carbonyl)-17-methoxy-4-(5-methyl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
SMILESCOc1ccc2cc1OCCN(C(=O)c1cc3ccccc3[nH]1)CCCNC(=O)[C@H]1CN(C(=O)c3cc(C)on3)C[C@H]21
InChIInChI=1S/C31H33N5O6/c1-19-14-26(34-42-19)31(39)36-17-22-20-8-9-27(40-2)28(16-20)41-13-12-35(11-5-10-32-29(37)23(22)18-36)30(38)25-15-21-6-3-4-7-24(21)33-25/h3-4,6-9,14-16,22-23,33H,5,10-13,17-18H2,1-2H3,(H,32,37)/t22-,23+/m1/s1
InChIKeyOUOTYDINQVOTJW-PKTZIBPZSA-N
XLogP3.37
TPSA130.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.63
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,6R)-12-(1H-indole-2-carbonyl)-17-methoxy-4-(5-methyl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one with MolForge

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Related Compounds

(2S,6R)-4-(1-benzothiophene-2-carbonyl)-17-methoxy-12-(1H-pyrazolo[5,4-b]pyridine-6-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155916589
(2S,6R)-12-(1-acetylpiperidine-4-carbonyl)-4-(5-chloropyridine-3-carbonyl)-17-methoxy-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155909467
(2S,6R)-4-(1-benzothiophene-3-carbonyl)-17-methoxy-12-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid
CID 155972100
(2S,6R)-17-methoxy-12-(1-methylindazole-3-carbonyl)-4-[(E)-3-phenylprop-2-enoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 156584816
(2S,6R)-12-[2-(1H-indol-3-yl)acetyl]-17-methoxy-4-(3-phenoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155500032
3-[2-[(2S,6R)-4-[3-(dimethylamino)benzoyl]-17-methoxy-7-oxo-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-12-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 155914788
(2S,6R)-12-(1,3-benzodioxole-5-carbonyl)-4-[2-(4-chlorophenyl)acetyl]-17-methoxy-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155914344
(2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155918323
(2S,6R)-17-methoxy-12-(1-methylbenzimidazole-5-carbonyl)-4-(oxane-4-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 157013649
(2S,6R)-16-methoxy-11-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(3-phenylprop-2-enoyl)-14-oxa-4,8,11-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-7-one
CID 171152152
formic acid;(2S,6R)-17-methoxy-12-(4-methyl-1,3-thiazole-5-carbonyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155971559
(3S,6S)-22-methoxy-5-(5-methyl-1,2-oxazole-3-carbonyl)-13-(5-methylthiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
CID 135095118

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-12-(1H-indole-2-carbonyl)-17-methoxy-4-(5-methyl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The IUPAC name of (2S,6R)-12-(1H-indole-2-carbonyl)-17-methoxy-4-(5-methyl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (CID 155917991) is (2S,6R)-12-(1H-indole-2-carbonyl)-17-methoxy-4-(5-methyl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.
What is the SMILES notation for (2S,6R)-12-(1H-indole-2-carbonyl)-17-methoxy-4-(5-methyl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The canonical SMILES for (2S,6R)-12-(1H-indole-2-carbonyl)-17-methoxy-4-(5-methyl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is COc1ccc2cc1OCCN(C(=O)c1cc3ccccc3[nH]1)CCCNC(=O)[C@H]1CN(C(=O)c3cc(C)on3)C[C@H]21.
What is the InChIKey of (2S,6R)-12-(1H-indole-2-carbonyl)-17-methoxy-4-(5-methyl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The InChIKey is OUOTYDINQVOTJW-PKTZIBPZSA-N. The full InChI is InChI=1S/C31H33N5O6/c1-19-14-26(34-42-19)31(39)36-17-22-20-8-9-27(40-2)28(16-20)41-13-12-35(11-5-10-32-29(37)23(22)18-36)30(38)25-15-21-6-3-4-7-24(21)33-25/h3-4,6-9,14-16,22-23,33H,5,10-13,17-18H2,1-2H3,(H,32,37)/t22-,23+/m1/s1.
What are the key properties of (2S,6R)-12-(1H-indole-2-carbonyl)-17-methoxy-4-(5-methyl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
(2S,6R)-12-(1H-indole-2-carbonyl)-17-methoxy-4-(5-methyl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one has a molecular weight of 571.63 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-12-(1H-indole-2-carbonyl)-17-methoxy-4-(5-methyl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is sourced from PubChem (CID 155917991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).