13-cyclohexyl-5-[2-[(3S)-3-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3,10-dimethyl-7H-indolo[1,2-d][1,4]benzodiazepin-6-one

C34H43N3O3 — CID 58826732

IUPAC13-cyclohexyl-5-[2-[(3S)-3-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3,10-dimethyl-7H-indolo[1,2-d][1,4]benzodiazepin-6-one
SMILESCOCC[C@@H]1CCCN(C(=O)CN2C(=O)Cn3c(c(C4CCCCC4)c4ccc(C)cc43)-c3ccc(C)cc32)C1
InChIInChI=1S/C34H43N3O3/c1-23-11-13-27-29(18-23)37-22-32(39)36(21-31(38)35-16-7-8-25(20-35)15-17-40-3)30-19-24(2)12-14-28(30)34(37)33(27)26-9-5-4-6-10-26/h11-14,18-19,25-26H,4-10,15-17,20-22H2,1-3H3/t25-/m0/s1
InChIKeyRGZNKVCTWOYPHB-VWLOTQADSA-N
MW541.74 g/mol
LogP6.59
Rot. Bonds6

About 13-cyclohexyl-5-[2-[(3S)-3-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3,10-dimethyl-7H-indolo[1,2-d][1,4]benzodiazepin-6-one

13-cyclohexyl-5-[2-[(3S)-3-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3,10-dimethyl-7H-indolo[1,2-d][1,4]benzodiazepin-6-one (PubChem CID 58826732) has the molecular formula C34H43N3O3 and a molecular weight of 541.74 g/mol. Its IUPAC name is 13-cyclohexyl-5-[2-[(3S)-3-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3,10-dimethyl-7H-indolo[1,2-d][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name13-cyclohexyl-5-[2-[(3S)-3-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3,10-dimethyl-7H-indolo[1,2-d][1,4]benzodiazepin-6-one
PubChem CID58826732
Molecular FormulaC34H43N3O3
Molecular Weight541.74 g/mol
Exact Mass541.33
IUPAC Name13-cyclohexyl-5-[2-[(3S)-3-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3,10-dimethyl-7H-indolo[1,2-d][1,4]benzodiazepin-6-one
SMILESCOCC[C@@H]1CCCN(C(=O)CN2C(=O)Cn3c(c(C4CCCCC4)c4ccc(C)cc43)-c3ccc(C)cc32)C1
InChIInChI=1S/C34H43N3O3/c1-23-11-13-27-29(18-23)37-22-32(39)36(21-31(38)35-16-7-8-25(20-35)15-17-40-3)30-19-24(2)12-14-28(30)34(37)33(27)26-9-5-4-6-10-26/h11-14,18-19,25-26H,4-10,15-17,20-22H2,1-3H3/t25-/m0/s1
InChIKeyRGZNKVCTWOYPHB-VWLOTQADSA-N
XLogP6.59
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.74
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-5-[2-[(3S)-3-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3,10-dimethyl-7H-indolo[1,2-d][1,4]benzodiazepin-6-one?
The IUPAC name of 13-cyclohexyl-5-[2-[(3S)-3-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3,10-dimethyl-7H-indolo[1,2-d][1,4]benzodiazepin-6-one (CID 58826732) is 13-cyclohexyl-5-[2-[(3S)-3-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3,10-dimethyl-7H-indolo[1,2-d][1,4]benzodiazepin-6-one.
What is the SMILES notation for 13-cyclohexyl-5-[2-[(3S)-3-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3,10-dimethyl-7H-indolo[1,2-d][1,4]benzodiazepin-6-one?
The canonical SMILES for 13-cyclohexyl-5-[2-[(3S)-3-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3,10-dimethyl-7H-indolo[1,2-d][1,4]benzodiazepin-6-one is COCC[C@@H]1CCCN(C(=O)CN2C(=O)Cn3c(c(C4CCCCC4)c4ccc(C)cc43)-c3ccc(C)cc32)C1.
What is the InChIKey of 13-cyclohexyl-5-[2-[(3S)-3-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3,10-dimethyl-7H-indolo[1,2-d][1,4]benzodiazepin-6-one?
The InChIKey is RGZNKVCTWOYPHB-VWLOTQADSA-N. The full InChI is InChI=1S/C34H43N3O3/c1-23-11-13-27-29(18-23)37-22-32(39)36(21-31(38)35-16-7-8-25(20-35)15-17-40-3)30-19-24(2)12-14-28(30)34(37)33(27)26-9-5-4-6-10-26/h11-14,18-19,25-26H,4-10,15-17,20-22H2,1-3H3/t25-/m0/s1.
What are the key properties of 13-cyclohexyl-5-[2-[(3S)-3-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3,10-dimethyl-7H-indolo[1,2-d][1,4]benzodiazepin-6-one?
13-cyclohexyl-5-[2-[(3S)-3-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3,10-dimethyl-7H-indolo[1,2-d][1,4]benzodiazepin-6-one has a molecular weight of 541.74 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-5-[2-[(3S)-3-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3,10-dimethyl-7H-indolo[1,2-d][1,4]benzodiazepin-6-one is sourced from PubChem (CID 58826732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).