1-[(3R,5S)-5-[[hydroxy-[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-(2-methylpropyl)amino]piperidin-3-yl]-3-(oxan-4-yl)propan-1-one

C29H46N4O4 — CID 146764243

IUPAC1-[(3R,5S)-5-[[hydroxy-[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-(2-methylpropyl)amino]piperidin-3-yl]-3-(oxan-4-yl)propan-1-one
SMILESCOCCCn1c(C(O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)CCC3CCOCC3)C2)nc2ccccc21
InChIInChI=1S/C29H46N4O4/c1-21(2)20-33(24-17-23(18-30-19-24)27(34)10-9-22-11-15-37-16-12-22)29(35)28-31-25-7-4-5-8-26(25)32(28)13-6-14-36-3/h4-5,7-8,21-24,29-30,35H,6,9-20H2,1-3H3/t23-,24+,29?/m1/s1
InChIKeyRQCUEYZHYONWNX-LLZOBTIZSA-N
MW514.71 g/mol
LogP3.78
Rot. Bonds13

About 1-[(3R,5S)-5-[[hydroxy-[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-(2-methylpropyl)amino]piperidin-3-yl]-3-(oxan-4-yl)propan-1-one

1-[(3R,5S)-5-[[hydroxy-[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-(2-methylpropyl)amino]piperidin-3-yl]-3-(oxan-4-yl)propan-1-one (PubChem CID 146764243) has the molecular formula C29H46N4O4 and a molecular weight of 514.71 g/mol. Its IUPAC name is 1-[(3R,5S)-5-[[hydroxy-[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-(2-methylpropyl)amino]piperidin-3-yl]-3-(oxan-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,5S)-5-[[hydroxy-[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-(2-methylpropyl)amino]piperidin-3-yl]-3-(oxan-4-yl)propan-1-one
PubChem CID146764243
Molecular FormulaC29H46N4O4
Molecular Weight514.71 g/mol
Exact Mass514.35
IUPAC Name1-[(3R,5S)-5-[[hydroxy-[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-(2-methylpropyl)amino]piperidin-3-yl]-3-(oxan-4-yl)propan-1-one
SMILESCOCCCn1c(C(O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)CCC3CCOCC3)C2)nc2ccccc21
InChIInChI=1S/C29H46N4O4/c1-21(2)20-33(24-17-23(18-30-19-24)27(34)10-9-22-11-15-37-16-12-22)29(35)28-31-25-7-4-5-8-26(25)32(28)13-6-14-36-3/h4-5,7-8,21-24,29-30,35H,6,9-20H2,1-3H3/t23-,24+,29?/m1/s1
InChIKeyRQCUEYZHYONWNX-LLZOBTIZSA-N
XLogP3.78
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.71
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-5-[[hydroxy-[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-(2-methylpropyl)amino]piperidin-3-yl]-3-(oxan-4-yl)propan-1-one?
The IUPAC name of 1-[(3R,5S)-5-[[hydroxy-[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-(2-methylpropyl)amino]piperidin-3-yl]-3-(oxan-4-yl)propan-1-one (CID 146764243) is 1-[(3R,5S)-5-[[hydroxy-[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-(2-methylpropyl)amino]piperidin-3-yl]-3-(oxan-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,5S)-5-[[hydroxy-[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-(2-methylpropyl)amino]piperidin-3-yl]-3-(oxan-4-yl)propan-1-one?
The canonical SMILES for 1-[(3R,5S)-5-[[hydroxy-[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-(2-methylpropyl)amino]piperidin-3-yl]-3-(oxan-4-yl)propan-1-one is COCCCn1c(C(O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)CCC3CCOCC3)C2)nc2ccccc21.
What is the InChIKey of 1-[(3R,5S)-5-[[hydroxy-[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-(2-methylpropyl)amino]piperidin-3-yl]-3-(oxan-4-yl)propan-1-one?
The InChIKey is RQCUEYZHYONWNX-LLZOBTIZSA-N. The full InChI is InChI=1S/C29H46N4O4/c1-21(2)20-33(24-17-23(18-30-19-24)27(34)10-9-22-11-15-37-16-12-22)29(35)28-31-25-7-4-5-8-26(25)32(28)13-6-14-36-3/h4-5,7-8,21-24,29-30,35H,6,9-20H2,1-3H3/t23-,24+,29?/m1/s1.
What are the key properties of 1-[(3R,5S)-5-[[hydroxy-[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-(2-methylpropyl)amino]piperidin-3-yl]-3-(oxan-4-yl)propan-1-one?
1-[(3R,5S)-5-[[hydroxy-[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-(2-methylpropyl)amino]piperidin-3-yl]-3-(oxan-4-yl)propan-1-one has a molecular weight of 514.71 g/mol, XLogP of 3.78, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-5-[[hydroxy-[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-(2-methylpropyl)amino]piperidin-3-yl]-3-(oxan-4-yl)propan-1-one is sourced from PubChem (CID 146764243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).