3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[[(3S)-3-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide

C27H32N6O2 — CID 124999693

IUPAC3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[[(3S)-3-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide
SMILESCc1cc(C)c2nc(CCC(=O)N(C)C[C@]3(O)CCCN(c4ccnc5cccnc45)C3)[nH]c2c1
InChIInChI=1S/C27H32N6O2/c1-18-14-19(2)25-21(15-18)30-23(31-25)7-8-24(34)32(3)16-27(35)10-5-13-33(17-27)22-9-12-28-20-6-4-11-29-26(20)22/h4,6,9,11-12,14-15,35H,5,7-8,10,13,16-17H2,1-3H3,(H,30,31)/t27-/m1/s1
InChIKeyRQLMGUNPNMDPLL-HHHXNRCGSA-N
MW472.59 g/mol
LogP3.55
Rot. Bonds6

About 3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[[(3S)-3-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide

3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[[(3S)-3-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide (PubChem CID 124999693) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[[(3S)-3-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[[(3S)-3-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide
PubChem CID124999693
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[[(3S)-3-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide
SMILESCc1cc(C)c2nc(CCC(=O)N(C)C[C@]3(O)CCCN(c4ccnc5cccnc45)C3)[nH]c2c1
InChIInChI=1S/C27H32N6O2/c1-18-14-19(2)25-21(15-18)30-23(31-25)7-8-24(34)32(3)16-27(35)10-5-13-33(17-27)22-9-12-28-20-6-4-11-29-26(20)22/h4,6,9,11-12,14-15,35H,5,7-8,10,13,16-17H2,1-3H3,(H,30,31)/t27-/m1/s1
InChIKeyRQLMGUNPNMDPLL-HHHXNRCGSA-N
XLogP3.55
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-N-methylpropanamide
CID 155989906
4-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobutanoic acid
CID 124954904
2-[2-[[3-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-3-yl]methyl-methylamino]-2-oxoethoxy]acetic acid
CID 175657257
3-(1H-benzimidazol-2-yl)-N-[[(3R)-3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide
CID 124991645
3-(1H-benzimidazol-2-yl)-N-[[(3S)-3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide
CID 124991644
3-(1H-benzimidazol-2-yl)-N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide
CID 110163396
3-(6-chloro-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl)methyl]-N-methylpropanamide
CID 155989889
5-amino-N-[[4-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-4-yl]methyl]-N-methylpentanamide
CID 110153944
4-amino-N-[[(3S)-3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methylbutanamide
CID 124984438
3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[[4-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-4-yl]methyl]propanamide
CID 155989816
5-amino-N-[[(3S)-3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methylpentanamide
CID 125008096
4-[[(3R)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl-methylamino]-4-oxobutanoic acid
CID 124972771

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[[(3S)-3-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide?
The IUPAC name of 3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[[(3S)-3-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide (CID 124999693) is 3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[[(3S)-3-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide.
What is the SMILES notation for 3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[[(3S)-3-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide?
The canonical SMILES for 3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[[(3S)-3-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide is Cc1cc(C)c2nc(CCC(=O)N(C)C[C@]3(O)CCCN(c4ccnc5cccnc45)C3)[nH]c2c1.
What is the InChIKey of 3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[[(3S)-3-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide?
The InChIKey is RQLMGUNPNMDPLL-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-18-14-19(2)25-21(15-18)30-23(31-25)7-8-24(34)32(3)16-27(35)10-5-13-33(17-27)22-9-12-28-20-6-4-11-29-26(20)22/h4,6,9,11-12,14-15,35H,5,7-8,10,13,16-17H2,1-3H3,(H,30,31)/t27-/m1/s1.
What are the key properties of 3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[[(3S)-3-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide?
3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[[(3S)-3-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide has a molecular weight of 472.59 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[[(3S)-3-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide is sourced from PubChem (CID 124999693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).