7-methoxy-3-[1-[6-[3-(2-methoxyethyl)-3,5-dimethyl-2H-indole-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C33H40N6O4 — CID 58386687

IUPAC7-methoxy-3-[1-[6-[3-(2-methoxyethyl)-3,5-dimethyl-2H-indole-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCOCCC1(C)CN(C(=O)c2cc(N3CCC(N4CCc5cc(OC)ccc5NC4=O)CC3)ncn2)c2ccc(C)cc21
InChIInChI=1S/C33H40N6O4/c1-22-5-8-29-26(17-22)33(2,12-16-42-3)20-39(29)31(40)28-19-30(35-21-34-28)37-13-10-24(11-14-37)38-15-9-23-18-25(43-4)6-7-27(23)36-32(38)41/h5-8,17-19,21,24H,9-16,20H2,1-4H3,(H,36,41)
InChIKeyDNEVVQYKOXTQKH-UHFFFAOYSA-N
MW584.72 g/mol
LogP4.81
Rot. Bonds7

About 7-methoxy-3-[1-[6-[3-(2-methoxyethyl)-3,5-dimethyl-2H-indole-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

7-methoxy-3-[1-[6-[3-(2-methoxyethyl)-3,5-dimethyl-2H-indole-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 58386687) has the molecular formula C33H40N6O4 and a molecular weight of 584.72 g/mol. Its IUPAC name is 7-methoxy-3-[1-[6-[3-(2-methoxyethyl)-3,5-dimethyl-2H-indole-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name7-methoxy-3-[1-[6-[3-(2-methoxyethyl)-3,5-dimethyl-2H-indole-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID58386687
Molecular FormulaC33H40N6O4
Molecular Weight584.72 g/mol
Exact Mass584.31
IUPAC Name7-methoxy-3-[1-[6-[3-(2-methoxyethyl)-3,5-dimethyl-2H-indole-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCOCCC1(C)CN(C(=O)c2cc(N3CCC(N4CCc5cc(OC)ccc5NC4=O)CC3)ncn2)c2ccc(C)cc21
InChIInChI=1S/C33H40N6O4/c1-22-5-8-29-26(17-22)33(2,12-16-42-3)20-39(29)31(40)28-19-30(35-21-34-28)37-13-10-24(11-14-37)38-15-9-23-18-25(43-4)6-7-27(23)36-32(38)41/h5-8,17-19,21,24H,9-16,20H2,1-4H3,(H,36,41)
InChIKeyDNEVVQYKOXTQKH-UHFFFAOYSA-N
XLogP4.81
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-methoxy-3-[1-[6-[3-(2-methoxyethyl)-3,5-dimethyl-2H-indole-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[1-[6-[3-(2-methoxyethyl)-3,5-dimethyl-2H-indole-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 7-methoxy-3-[1-[6-[3-(2-methoxyethyl)-3,5-dimethyl-2H-indole-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 58386687) is 7-methoxy-3-[1-[6-[3-(2-methoxyethyl)-3,5-dimethyl-2H-indole-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 7-methoxy-3-[1-[6-[3-(2-methoxyethyl)-3,5-dimethyl-2H-indole-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 7-methoxy-3-[1-[6-[3-(2-methoxyethyl)-3,5-dimethyl-2H-indole-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is COCCC1(C)CN(C(=O)c2cc(N3CCC(N4CCc5cc(OC)ccc5NC4=O)CC3)ncn2)c2ccc(C)cc21.
What is the InChIKey of 7-methoxy-3-[1-[6-[3-(2-methoxyethyl)-3,5-dimethyl-2H-indole-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is DNEVVQYKOXTQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O4/c1-22-5-8-29-26(17-22)33(2,12-16-42-3)20-39(29)31(40)28-19-30(35-21-34-28)37-13-10-24(11-14-37)38-15-9-23-18-25(43-4)6-7-27(23)36-32(38)41/h5-8,17-19,21,24H,9-16,20H2,1-4H3,(H,36,41).
What are the key properties of 7-methoxy-3-[1-[6-[3-(2-methoxyethyl)-3,5-dimethyl-2H-indole-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
7-methoxy-3-[1-[6-[3-(2-methoxyethyl)-3,5-dimethyl-2H-indole-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 584.72 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[1-[6-[3-(2-methoxyethyl)-3,5-dimethyl-2H-indole-1-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 58386687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).