3-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one;methane

C29H40N6O3 — CID 157164257

IUPAC3-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one;methane
SMILESC.COc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)N4CCC5CCCCC54)ncn3)CC1)C(=O)N2
InChIInChI=1S/C28H36N6O3.CH4/c1-37-22-6-7-23-20(16-22)9-14-33(28(36)31-23)21-10-12-32(13-11-21)26-17-24(29-18-30-26)27(35)34-15-8-19-4-2-3-5-25(19)34;/h6-7,16-19,21,25H,2-5,8-15H2,1H3,(H,31,36);1H4
InChIKeyAMSLIJNRJQQKJS-UHFFFAOYSA-N
MW520.68 g/mol
LogP4.59
Rot. Bonds4

About 3-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one;methane

3-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one;methane (PubChem CID 157164257) has the molecular formula C29H40N6O3 and a molecular weight of 520.68 g/mol. Its IUPAC name is 3-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one;methane.

Molecular Properties

Compound Name3-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one;methane
PubChem CID157164257
Molecular FormulaC29H40N6O3
Molecular Weight520.68 g/mol
Exact Mass520.32
IUPAC Name3-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one;methane
SMILESC.COc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)N4CCC5CCCCC54)ncn3)CC1)C(=O)N2
InChIInChI=1S/C28H36N6O3.CH4/c1-37-22-6-7-23-20(16-22)9-14-33(28(36)31-23)21-10-12-32(13-11-21)26-17-24(29-18-30-26)27(35)34-15-8-19-4-2-3-5-25(19)34;/h6-7,16-19,21,25H,2-5,8-15H2,1H3,(H,31,36);1H4
InChIKeyAMSLIJNRJQQKJS-UHFFFAOYSA-N
XLogP4.59
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one;methane?
The IUPAC name of 3-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one;methane (CID 157164257) is 3-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one;methane.
What is the SMILES notation for 3-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one;methane?
The canonical SMILES for 3-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one;methane is C.COc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)N4CCC5CCCCC54)ncn3)CC1)C(=O)N2.
What is the InChIKey of 3-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one;methane?
The InChIKey is AMSLIJNRJQQKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3.CH4/c1-37-22-6-7-23-20(16-22)9-14-33(28(36)31-23)21-10-12-32(13-11-21)26-17-24(29-18-30-26)27(35)34-15-8-19-4-2-3-5-25(19)34;/h6-7,16-19,21,25H,2-5,8-15H2,1H3,(H,31,36);1H4.
What are the key properties of 3-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one;methane?
3-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one;methane has a molecular weight of 520.68 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one;methane is sourced from PubChem (CID 157164257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).