3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methylbenzamide

C31H46N6O2 — CID 139513491

IUPAC3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methylbenzamide
SMILESCc1c(C(=O)NCC2C(=O)NC(C)CC2C)cc(-c2ccc(CN(C)C)nc2)cc1N(C)C1CCC(N)CC1
InChIInChI=1S/C31H46N6O2/c1-19-13-20(2)35-31(39)28(19)17-34-30(38)27-14-23(22-7-10-25(33-16-22)18-36(4)5)15-29(21(27)3)37(6)26-11-8-24(32)9-12-26/h7,10,14-16,19-20,24,26,28H,8-9,11-13,17-18,32H2,1-6H3,(H,34,38)(H,35,39)
InChIKeyVSJZUVHUXVABSK-UHFFFAOYSA-N
MW534.75 g/mol
LogP3.72
Rot. Bonds8

About 3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methylbenzamide

3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methylbenzamide (PubChem CID 139513491) has the molecular formula C31H46N6O2 and a molecular weight of 534.75 g/mol. Its IUPAC name is 3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methylbenzamide
PubChem CID139513491
Molecular FormulaC31H46N6O2
Molecular Weight534.75 g/mol
Exact Mass534.37
IUPAC Name3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methylbenzamide
SMILESCc1c(C(=O)NCC2C(=O)NC(C)CC2C)cc(-c2ccc(CN(C)C)nc2)cc1N(C)C1CCC(N)CC1
InChIInChI=1S/C31H46N6O2/c1-19-13-20(2)35-31(39)28(19)17-34-30(38)27-14-23(22-7-10-25(33-16-22)18-36(4)5)15-29(21(27)3)37(6)26-11-8-24(32)9-12-26/h7,10,14-16,19-20,24,26,28H,8-9,11-13,17-18,32H2,1-6H3,(H,34,38)(H,35,39)
InChIKeyVSJZUVHUXVABSK-UHFFFAOYSA-N
XLogP3.72
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.75
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methylbenzamide?
The IUPAC name of 3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methylbenzamide (CID 139513491) is 3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methylbenzamide.
What is the SMILES notation for 3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methylbenzamide?
The canonical SMILES for 3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methylbenzamide is Cc1c(C(=O)NCC2C(=O)NC(C)CC2C)cc(-c2ccc(CN(C)C)nc2)cc1N(C)C1CCC(N)CC1.
What is the InChIKey of 3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methylbenzamide?
The InChIKey is VSJZUVHUXVABSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N6O2/c1-19-13-20(2)35-31(39)28(19)17-34-30(38)27-14-23(22-7-10-25(33-16-22)18-36(4)5)15-29(21(27)3)37(6)26-11-8-24(32)9-12-26/h7,10,14-16,19-20,24,26,28H,8-9,11-13,17-18,32H2,1-6H3,(H,34,38)(H,35,39).
What are the key properties of 3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methylbenzamide?
3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methylbenzamide has a molecular weight of 534.75 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methylbenzamide is sourced from PubChem (CID 139513491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).