(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-(4-pyrimidin-5-ylphenyl)butan-1-one

C31H37N5O2 — CID 66791527

IUPAC(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-(4-pyrimidin-5-ylphenyl)butan-1-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4cncnc4)cc3)C2)nc2ccccc21
InChIInChI=1S/C31H37N5O2/c1-23(17-24-10-12-25(13-11-24)27-19-32-22-33-20-27)18-30(37)35-14-5-7-26(21-35)31-34-28-8-3-4-9-29(28)36(31)15-6-16-38-2/h3-4,8-13,19-20,22-23,26H,5-7,14-18,21H2,1-2H3/t23-,26-/m1/s1
InChIKeyNDVDQNRUWPSKNS-ZEQKJWHPSA-N
MW511.67 g/mol
LogP5.50
Rot. Bonds10

About (3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-(4-pyrimidin-5-ylphenyl)butan-1-one

(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-(4-pyrimidin-5-ylphenyl)butan-1-one (PubChem CID 66791527) has the molecular formula C31H37N5O2 and a molecular weight of 511.67 g/mol. Its IUPAC name is (3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-(4-pyrimidin-5-ylphenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-(4-pyrimidin-5-ylphenyl)butan-1-one
PubChem CID66791527
Molecular FormulaC31H37N5O2
Molecular Weight511.67 g/mol
Exact Mass511.29
IUPAC Name(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-(4-pyrimidin-5-ylphenyl)butan-1-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4cncnc4)cc3)C2)nc2ccccc21
InChIInChI=1S/C31H37N5O2/c1-23(17-24-10-12-25(13-11-24)27-19-32-22-33-20-27)18-30(37)35-14-5-7-26(21-35)31-34-28-8-3-4-9-29(28)36(31)15-6-16-38-2/h3-4,8-13,19-20,22-23,26H,5-7,14-18,21H2,1-2H3/t23-,26-/m1/s1
InChIKeyNDVDQNRUWPSKNS-ZEQKJWHPSA-N
XLogP5.50
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-(4-pyrimidin-5-ylphenyl)butan-1-one?
The IUPAC name of (3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-(4-pyrimidin-5-ylphenyl)butan-1-one (CID 66791527) is (3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-(4-pyrimidin-5-ylphenyl)butan-1-one.
What is the SMILES notation for (3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-(4-pyrimidin-5-ylphenyl)butan-1-one?
The canonical SMILES for (3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-(4-pyrimidin-5-ylphenyl)butan-1-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4cncnc4)cc3)C2)nc2ccccc21.
What is the InChIKey of (3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-(4-pyrimidin-5-ylphenyl)butan-1-one?
The InChIKey is NDVDQNRUWPSKNS-ZEQKJWHPSA-N. The full InChI is InChI=1S/C31H37N5O2/c1-23(17-24-10-12-25(13-11-24)27-19-32-22-33-20-27)18-30(37)35-14-5-7-26(21-35)31-34-28-8-3-4-9-29(28)36(31)15-6-16-38-2/h3-4,8-13,19-20,22-23,26H,5-7,14-18,21H2,1-2H3/t23-,26-/m1/s1.
What are the key properties of (3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-(4-pyrimidin-5-ylphenyl)butan-1-one?
(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-(4-pyrimidin-5-ylphenyl)butan-1-one has a molecular weight of 511.67 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-(4-pyrimidin-5-ylphenyl)butan-1-one is sourced from PubChem (CID 66791527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).