3-[4-(dimethylamino)-1-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethylimidazo[4,5-b]pyridin-6-yl]piperidin-4-yl]phenol

C31H47N7O — CID 146328438

IUPAC3-[4-(dimethylamino)-1-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethylimidazo[4,5-b]pyridin-6-yl]piperidin-4-yl]phenol
SMILESCCCC(c1nc2cc(N3CCC(c4cccc(O)c4)(N(C)C)CC3)cnc2n1CC)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C31H47N7O/c1-7-10-28(37-20-22(3)33-23(4)21-37)30-34-27-18-25(19-32-29(27)38(30)8-2)36-15-13-31(14-16-36,35(5)6)24-11-9-12-26(39)17-24/h9,11-12,17-19,22-23,28,33,39H,7-8,10,13-16,20-21H2,1-6H3/t22-,23+,28?
InChIKeyMWCPKJUEGRJKCC-AELKHGAFSA-N
MW533.77 g/mol
LogP4.74
Rot. Bonds8

About 3-[4-(dimethylamino)-1-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethylimidazo[4,5-b]pyridin-6-yl]piperidin-4-yl]phenol

3-[4-(dimethylamino)-1-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethylimidazo[4,5-b]pyridin-6-yl]piperidin-4-yl]phenol (PubChem CID 146328438) has the molecular formula C31H47N7O and a molecular weight of 533.77 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-1-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethylimidazo[4,5-b]pyridin-6-yl]piperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[4-(dimethylamino)-1-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethylimidazo[4,5-b]pyridin-6-yl]piperidin-4-yl]phenol
PubChem CID146328438
Molecular FormulaC31H47N7O
Molecular Weight533.77 g/mol
Exact Mass533.38
IUPAC Name3-[4-(dimethylamino)-1-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethylimidazo[4,5-b]pyridin-6-yl]piperidin-4-yl]phenol
SMILESCCCC(c1nc2cc(N3CCC(c4cccc(O)c4)(N(C)C)CC3)cnc2n1CC)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C31H47N7O/c1-7-10-28(37-20-22(3)33-23(4)21-37)30-34-27-18-25(19-32-29(27)38(30)8-2)36-15-13-31(14-16-36,35(5)6)24-11-9-12-26(39)17-24/h9,11-12,17-19,22-23,28,33,39H,7-8,10,13-16,20-21H2,1-6H3/t22-,23+,28?
InChIKeyMWCPKJUEGRJKCC-AELKHGAFSA-N
XLogP4.74
TPSA72.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.77
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-(dimethylamino)-1-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethylimidazo[4,5-b]pyridin-6-yl]piperidin-4-yl]phenol with MolForge

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Related Compounds

6-[4-(dimethylamino)-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazoline-7-carboxamide
CID 152667935
3-[4-(dimethylamino)-1-[1-ethyl-2-[(1S)-1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazol-5-yl]piperidin-4-yl]phenol
CID 146626874
3-[4-(dimethylamino)-1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-1-ethylbenzimidazol-5-yl]methyl]piperidin-4-yl]phenol
CID 146659822
3-[4-(dimethylamino)-1-[[3-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]quinoxalin-6-yl]methyl]piperidin-4-yl]phenol
CID 155408493
3-[4-(dimethylamino)-1-[[3-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]quinolin-7-yl]methyl]piperidin-4-yl]phenol
CID 155408351
1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-1-ethylbenzimidazol-5-yl]methyl]-N,N-dimethyl-4-phenylpiperidin-4-amine
CID 146626870
3-[4-(dimethylamino)-1-[[2-[1-(3,5-dimethylpiperazin-1-yl)butyl]quinolin-6-yl]methyl]piperidin-4-yl]phenol
CID 155416530
2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethylimidazo[4,5-b]pyridine
CID 146328470
1-[[2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-methylimidazo[4,5-b]pyridin-6-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine
CID 146328290
N-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazolin-6-yl]-N-(1-methylpiperidin-4-yl)propanamide
CID 151933583
3-[1-[(2-butyl-3-methylimidazo[4,5-b]pyridin-6-yl)methyl]-4-(dimethylamino)piperidin-4-yl]phenol
CID 153396634
3-ethyl-6-methyl-2-[(1S)-1-[(3S)-3-methyl-1,4-diazepan-1-yl]butyl]quinazolin-4-one
CID 166046834

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)-1-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethylimidazo[4,5-b]pyridin-6-yl]piperidin-4-yl]phenol?
The IUPAC name of 3-[4-(dimethylamino)-1-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethylimidazo[4,5-b]pyridin-6-yl]piperidin-4-yl]phenol (CID 146328438) is 3-[4-(dimethylamino)-1-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethylimidazo[4,5-b]pyridin-6-yl]piperidin-4-yl]phenol.
What is the SMILES notation for 3-[4-(dimethylamino)-1-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethylimidazo[4,5-b]pyridin-6-yl]piperidin-4-yl]phenol?
The canonical SMILES for 3-[4-(dimethylamino)-1-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethylimidazo[4,5-b]pyridin-6-yl]piperidin-4-yl]phenol is CCCC(c1nc2cc(N3CCC(c4cccc(O)c4)(N(C)C)CC3)cnc2n1CC)N1C[C@@H](C)N[C@@H](C)C1.
What is the InChIKey of 3-[4-(dimethylamino)-1-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethylimidazo[4,5-b]pyridin-6-yl]piperidin-4-yl]phenol?
The InChIKey is MWCPKJUEGRJKCC-AELKHGAFSA-N. The full InChI is InChI=1S/C31H47N7O/c1-7-10-28(37-20-22(3)33-23(4)21-37)30-34-27-18-25(19-32-29(27)38(30)8-2)36-15-13-31(14-16-36,35(5)6)24-11-9-12-26(39)17-24/h9,11-12,17-19,22-23,28,33,39H,7-8,10,13-16,20-21H2,1-6H3/t22-,23+,28?.
What are the key properties of 3-[4-(dimethylamino)-1-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethylimidazo[4,5-b]pyridin-6-yl]piperidin-4-yl]phenol?
3-[4-(dimethylamino)-1-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethylimidazo[4,5-b]pyridin-6-yl]piperidin-4-yl]phenol has a molecular weight of 533.77 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)-1-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethylimidazo[4,5-b]pyridin-6-yl]piperidin-4-yl]phenol is sourced from PubChem (CID 146328438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).