3-[4-(dimethylamino)-1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-1-ethylbenzimidazol-5-yl]methyl]piperidin-4-yl]phenol

C32H48N6O — CID 146659822

IUPAC3-[4-(dimethylamino)-1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-1-ethylbenzimidazol-5-yl]methyl]piperidin-4-yl]phenol
SMILESCCC(c1nc2cc(CN3CCC(c4cccc(O)c4)(N(C)C)CC3)ccc2n1CC)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C32H48N6O/c1-7-29(37-20-23(3)33-24(4)21-37)31-34-28-18-25(12-13-30(28)38(31)8-2)22-36-16-14-32(15-17-36,35(5)6)26-10-9-11-27(39)19-26/h9-13,18-19,23-24,29,33,39H,7-8,14-17,20-22H2,1-6H3/t23-,24+,29?
InChIKeyULKHIJHHCIPFLB-PFYMKENHSA-N
MW532.78 g/mol
LogP4.95
Rot. Bonds8

About 3-[4-(dimethylamino)-1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-1-ethylbenzimidazol-5-yl]methyl]piperidin-4-yl]phenol

3-[4-(dimethylamino)-1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-1-ethylbenzimidazol-5-yl]methyl]piperidin-4-yl]phenol (PubChem CID 146659822) has the molecular formula C32H48N6O and a molecular weight of 532.78 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-1-ethylbenzimidazol-5-yl]methyl]piperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[4-(dimethylamino)-1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-1-ethylbenzimidazol-5-yl]methyl]piperidin-4-yl]phenol
PubChem CID146659822
Molecular FormulaC32H48N6O
Molecular Weight532.78 g/mol
Exact Mass532.39
IUPAC Name3-[4-(dimethylamino)-1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-1-ethylbenzimidazol-5-yl]methyl]piperidin-4-yl]phenol
SMILESCCC(c1nc2cc(CN3CCC(c4cccc(O)c4)(N(C)C)CC3)ccc2n1CC)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C32H48N6O/c1-7-29(37-20-23(3)33-24(4)21-37)31-34-28-18-25(12-13-30(28)38(31)8-2)22-36-16-14-32(15-17-36,35(5)6)26-10-9-11-27(39)19-26/h9-13,18-19,23-24,29,33,39H,7-8,14-17,20-22H2,1-6H3/t23-,24+,29?
InChIKeyULKHIJHHCIPFLB-PFYMKENHSA-N
XLogP4.95
TPSA59.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.78
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[3-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]quinolin-7-yl]methyl]piperidin-4-yl]phenol
CID 155408351
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-[[2-[1-(3,5-dimethylpiperazin-1-yl)butyl]quinolin-6-yl]methyl]piperidin-4-yl]phenol
CID 155416530
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
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
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
3-[1-[(2-butyl-3-methylimidazo[4,5-b]pyridin-6-yl)methyl]-4-(dimethylamino)piperidin-4-yl]phenol
CID 153396634
N,N-dimethyl-4-phenyl-1-[[2-[(1R)-1-piperazin-1-ylbutyl]-3-propylimidazo[4,5-b]pyridin-6-yl]methyl]piperidin-4-amine
CID 146328349
2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one
CID 148933490
3-[1-(dimethylamino)cyclopentyl]phenol
CID 115024208

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)-1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-1-ethylbenzimidazol-5-yl]methyl]piperidin-4-yl]phenol?
The IUPAC name of 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) is 3-[4-(dimethylamino)-1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-1-ethylbenzimidazol-5-yl]methyl]piperidin-4-yl]phenol.
What is the SMILES notation for 3-[4-(dimethylamino)-1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-1-ethylbenzimidazol-5-yl]methyl]piperidin-4-yl]phenol?
The canonical SMILES for 3-[4-(dimethylamino)-1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-1-ethylbenzimidazol-5-yl]methyl]piperidin-4-yl]phenol is CCC(c1nc2cc(CN3CCC(c4cccc(O)c4)(N(C)C)CC3)ccc2n1CC)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]propyl]-1-ethylbenzimidazol-5-yl]methyl]piperidin-4-yl]phenol?
The InChIKey is ULKHIJHHCIPFLB-PFYMKENHSA-N. The full InChI is InChI=1S/C32H48N6O/c1-7-29(37-20-23(3)33-24(4)21-37)31-34-28-18-25(12-13-30(28)38(31)8-2)22-36-16-14-32(15-17-36,35(5)6)26-10-9-11-27(39)19-26/h9-13,18-19,23-24,29,33,39H,7-8,14-17,20-22H2,1-6H3/t23-,24+,29?.
What are the key properties of 3-[4-(dimethylamino)-1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-1-ethylbenzimidazol-5-yl]methyl]piperidin-4-yl]phenol?
3-[4-(dimethylamino)-1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-1-ethylbenzimidazol-5-yl]methyl]piperidin-4-yl]phenol has a molecular weight of 532.78 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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]propyl]-1-ethylbenzimidazol-5-yl]methyl]piperidin-4-yl]phenol is sourced from PubChem (CID 146659822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).