N-[[(3R)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide

C30H38N6O2 — CID 124984500

IUPACN-[[(3R)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide
SMILESCc1cc(N2CCC[C@](O)(CN(C)C(=O)CCCn3c(C(C)C)nc4ccccc43)C2)c2cnccc2n1
InChIInChI=1S/C30H38N6O2/c1-21(2)29-33-25-9-5-6-10-26(25)36(29)16-7-11-28(37)34(4)19-30(38)13-8-15-35(20-30)27-17-22(3)32-24-12-14-31-18-23(24)27/h5-6,9-10,12,14,17-18,21,38H,7-8,11,13,15-16,19-20H2,1-4H3/t30-/m0/s1
InChIKeyNLBZKXLLJZOWSI-PMERELPUSA-N
MW514.67 g/mol
LogP4.68
Rot. Bonds8

About N-[[(3R)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide

N-[[(3R)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide (PubChem CID 124984500) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is N-[[(3R)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[[(3R)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide
PubChem CID124984500
Molecular FormulaC30H38N6O2
Molecular Weight514.67 g/mol
Exact Mass514.31
IUPAC NameN-[[(3R)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide
SMILESCc1cc(N2CCC[C@](O)(CN(C)C(=O)CCCn3c(C(C)C)nc4ccccc43)C2)c2cnccc2n1
InChIInChI=1S/C30H38N6O2/c1-21(2)29-33-25-9-5-6-10-26(25)36(29)16-7-11-28(37)34(4)19-30(38)13-8-15-35(20-30)27-17-22(3)32-24-12-14-31-18-23(24)27/h5-6,9-10,12,14,17-18,21,38H,7-8,11,13,15-16,19-20H2,1-4H3/t30-/m0/s1
InChIKeyNLBZKXLLJZOWSI-PMERELPUSA-N
XLogP4.68
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-N-[[(3R)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide
CID 125026317
4-[[(3R)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobutanoic acid
CID 124943896
N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methyl-4-pyrrolidin-1-ylbutanamide
CID 124944586
2-[1-[2-[[(3S)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-2-oxoethyl]cyclopentyl]acetic acid
CID 124940127
4-amino-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbutanamide
CID 110153899
4-amino-N-[[(3R)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbutanamide
CID 125020027
4-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl-methylamino]-4-oxobutanoic acid
CID 124972772
4-[[(3R)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl-methylamino]-4-oxobutanoic acid
CID 124972771
N-[[3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 110163496
(2S)-2-amino-5-[[4-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-4-yl]methyl-methylamino]-5-oxopentanoic acid
CID 110154597
3-amino-N-[[3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]propanamide
CID 110154304
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbutanamide
CID 110160357

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide?
The IUPAC name of N-[[(3R)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide (CID 124984500) is N-[[(3R)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide.
What is the SMILES notation for N-[[(3R)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide?
The canonical SMILES for N-[[(3R)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide is Cc1cc(N2CCC[C@](O)(CN(C)C(=O)CCCn3c(C(C)C)nc4ccccc43)C2)c2cnccc2n1.
What is the InChIKey of N-[[(3R)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide?
The InChIKey is NLBZKXLLJZOWSI-PMERELPUSA-N. The full InChI is InChI=1S/C30H38N6O2/c1-21(2)29-33-25-9-5-6-10-26(25)36(29)16-7-11-28(37)34(4)19-30(38)13-8-15-35(20-30)27-17-22(3)32-24-12-14-31-18-23(24)27/h5-6,9-10,12,14,17-18,21,38H,7-8,11,13,15-16,19-20H2,1-4H3/t30-/m0/s1.
What are the key properties of N-[[(3R)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide?
N-[[(3R)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide has a molecular weight of 514.67 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide is sourced from PubChem (CID 124984500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).