(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

C32H39N5O6 — CID 157013649

IUPAC(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
SMILESCOc1ccc2cc1OCCN(C(=O)c1ccc3c(c1)ncn3C)CCCNC(=O)[C@H]1CN(C(=O)C3CCOCC3)C[C@H]21
InChIInChI=1S/C32H39N5O6/c1-35-20-34-26-16-23(4-6-27(26)35)32(40)36-11-3-10-33-30(38)25-19-37(31(39)21-8-13-42-14-9-21)18-24(25)22-5-7-28(41-2)29(17-22)43-15-12-36/h4-7,16-17,20-21,24-25H,3,8-15,18-19H2,1-2H3,(H,33,38)/t24-,25+/m1/s1
InChIKeyWNJXJRDYRGCFEJ-RPBOFIJWSA-N
MW589.69 g/mol
LogP2.59
Rot. Bonds3

About (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

(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 (PubChem CID 157013649) has the molecular formula C32H39N5O6 and a molecular weight of 589.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157013649
Molecular FormulaC32H39N5O6
Molecular Weight589.69 g/mol
Exact Mass589.29
IUPAC Name(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
SMILESCOc1ccc2cc1OCCN(C(=O)c1ccc3c(c1)ncn3C)CCCNC(=O)[C@H]1CN(C(=O)C3CCOCC3)C[C@H]21
InChIInChI=1S/C32H39N5O6/c1-35-20-34-26-16-23(4-6-27(26)35)32(40)36-11-3-10-33-30(38)25-19-37(31(39)21-8-13-42-14-9-21)18-24(25)22-5-7-28(41-2)29(17-22)43-15-12-36/h4-7,16-17,20-21,24-25H,3,8-15,18-19H2,1-2H3,(H,33,38)/t24-,25+/m1/s1
InChIKeyWNJXJRDYRGCFEJ-RPBOFIJWSA-N
XLogP2.59
TPSA115.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.69
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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)-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
[1-(1-methylbenzimidazole-5-carbonyl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 118789278
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)-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)-4-(2-methoxypyridine-4-carbonyl)-12-(1-methylpyrrole-2-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155915354
(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
cyclopentyl-[4-(1-methylbenzimidazole-5-carbonyl)piperazin-1-yl]methanone
CID 110801662
(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
(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
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
[4-(4-methoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 137338460

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2cc1OCCN(C(=O)c1ccc3c(c1)ncn3C)CCCNC(=O)[C@H]1CN(C(=O)C3CCOCC3)C[C@H]21.
What is the InChIKey of (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?
The InChIKey is WNJXJRDYRGCFEJ-RPBOFIJWSA-N. The full InChI is InChI=1S/C32H39N5O6/c1-35-20-34-26-16-23(4-6-27(26)35)32(40)36-11-3-10-33-30(38)25-19-37(31(39)21-8-13-42-14-9-21)18-24(25)22-5-7-28(41-2)29(17-22)43-15-12-36/h4-7,16-17,20-21,24-25H,3,8-15,18-19H2,1-2H3,(H,33,38)/t24-,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 589.69 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157013649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).