5-[1-(cyclopropylmethyl)piperidine-3-carbonyl]-1-methyl-3-[[2-[[3-(3-methyl-1,2-benzoxazole-6-carbonyl)piperidin-1-yl]methyl]cyclopropyl]methyl]benzimidazol-2-one

C37H45N5O4 — CID 145118713

IUPAC5-[1-(cyclopropylmethyl)piperidine-3-carbonyl]-1-methyl-3-[[2-[[3-(3-methyl-1,2-benzoxazole-6-carbonyl)piperidin-1-yl]methyl]cyclopropyl]methyl]benzimidazol-2-one
SMILESCc1noc2cc(C(=O)C3CCCN(CC4CC4Cn4c(=O)n(C)c5ccc(C(=O)C6CCCN(CC7CC7)C6)cc54)C3)ccc12
InChIInChI=1S/C37H45N5O4/c1-23-31-11-9-26(17-34(31)46-38-23)36(44)28-6-4-14-41(20-28)21-29-15-30(29)22-42-33-16-25(10-12-32(33)39(2)37(42)45)35(43)27-5-3-13-40(19-27)18-24-7-8-24/h9-12,16-17,24,27-30H,3-8,13-15,18-22H2,1-2H3
InChIKeyPILYLVNKTJUTLN-UHFFFAOYSA-N
MW623.80 g/mol
LogP5.33
Rot. Bonds10

About 5-[1-(cyclopropylmethyl)piperidine-3-carbonyl]-1-methyl-3-[[2-[[3-(3-methyl-1,2-benzoxazole-6-carbonyl)piperidin-1-yl]methyl]cyclopropyl]methyl]benzimidazol-2-one

5-[1-(cyclopropylmethyl)piperidine-3-carbonyl]-1-methyl-3-[[2-[[3-(3-methyl-1,2-benzoxazole-6-carbonyl)piperidin-1-yl]methyl]cyclopropyl]methyl]benzimidazol-2-one (PubChem CID 145118713) has the molecular formula C37H45N5O4 and a molecular weight of 623.80 g/mol. Its IUPAC name is 5-[1-(cyclopropylmethyl)piperidine-3-carbonyl]-1-methyl-3-[[2-[[3-(3-methyl-1,2-benzoxazole-6-carbonyl)piperidin-1-yl]methyl]cyclopropyl]methyl]benzimidazol-2-one.

Molecular Properties

Compound Name5-[1-(cyclopropylmethyl)piperidine-3-carbonyl]-1-methyl-3-[[2-[[3-(3-methyl-1,2-benzoxazole-6-carbonyl)piperidin-1-yl]methyl]cyclopropyl]methyl]benzimidazol-2-one
PubChem CID145118713
Molecular FormulaC37H45N5O4
Molecular Weight623.80 g/mol
Exact Mass623.35
IUPAC Name5-[1-(cyclopropylmethyl)piperidine-3-carbonyl]-1-methyl-3-[[2-[[3-(3-methyl-1,2-benzoxazole-6-carbonyl)piperidin-1-yl]methyl]cyclopropyl]methyl]benzimidazol-2-one
SMILESCc1noc2cc(C(=O)C3CCCN(CC4CC4Cn4c(=O)n(C)c5ccc(C(=O)C6CCCN(CC7CC7)C6)cc54)C3)ccc12
InChIInChI=1S/C37H45N5O4/c1-23-31-11-9-26(17-34(31)46-38-23)36(44)28-6-4-14-41(20-28)21-29-15-30(29)22-42-33-16-25(10-12-32(33)39(2)37(42)45)35(43)27-5-3-13-40(19-27)18-24-7-8-24/h9-12,16-17,24,27-30H,3-8,13-15,18-22H2,1-2H3
InChIKeyPILYLVNKTJUTLN-UHFFFAOYSA-N
XLogP5.33
TPSA93.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.80
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(cyclopropylmethyl)piperidine-3-carbonyl]-1-methyl-3-[[2-[[3-(3-methyl-1,2-benzoxazole-6-carbonyl)piperidin-1-yl]methyl]cyclopropyl]methyl]benzimidazol-2-one?
The IUPAC name of 5-[1-(cyclopropylmethyl)piperidine-3-carbonyl]-1-methyl-3-[[2-[[3-(3-methyl-1,2-benzoxazole-6-carbonyl)piperidin-1-yl]methyl]cyclopropyl]methyl]benzimidazol-2-one (CID 145118713) is 5-[1-(cyclopropylmethyl)piperidine-3-carbonyl]-1-methyl-3-[[2-[[3-(3-methyl-1,2-benzoxazole-6-carbonyl)piperidin-1-yl]methyl]cyclopropyl]methyl]benzimidazol-2-one.
What is the SMILES notation for 5-[1-(cyclopropylmethyl)piperidine-3-carbonyl]-1-methyl-3-[[2-[[3-(3-methyl-1,2-benzoxazole-6-carbonyl)piperidin-1-yl]methyl]cyclopropyl]methyl]benzimidazol-2-one?
The canonical SMILES for 5-[1-(cyclopropylmethyl)piperidine-3-carbonyl]-1-methyl-3-[[2-[[3-(3-methyl-1,2-benzoxazole-6-carbonyl)piperidin-1-yl]methyl]cyclopropyl]methyl]benzimidazol-2-one is Cc1noc2cc(C(=O)C3CCCN(CC4CC4Cn4c(=O)n(C)c5ccc(C(=O)C6CCCN(CC7CC7)C6)cc54)C3)ccc12.
What is the InChIKey of 5-[1-(cyclopropylmethyl)piperidine-3-carbonyl]-1-methyl-3-[[2-[[3-(3-methyl-1,2-benzoxazole-6-carbonyl)piperidin-1-yl]methyl]cyclopropyl]methyl]benzimidazol-2-one?
The InChIKey is PILYLVNKTJUTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O4/c1-23-31-11-9-26(17-34(31)46-38-23)36(44)28-6-4-14-41(20-28)21-29-15-30(29)22-42-33-16-25(10-12-32(33)39(2)37(42)45)35(43)27-5-3-13-40(19-27)18-24-7-8-24/h9-12,16-17,24,27-30H,3-8,13-15,18-22H2,1-2H3.
What are the key properties of 5-[1-(cyclopropylmethyl)piperidine-3-carbonyl]-1-methyl-3-[[2-[[3-(3-methyl-1,2-benzoxazole-6-carbonyl)piperidin-1-yl]methyl]cyclopropyl]methyl]benzimidazol-2-one?
5-[1-(cyclopropylmethyl)piperidine-3-carbonyl]-1-methyl-3-[[2-[[3-(3-methyl-1,2-benzoxazole-6-carbonyl)piperidin-1-yl]methyl]cyclopropyl]methyl]benzimidazol-2-one has a molecular weight of 623.80 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(cyclopropylmethyl)piperidine-3-carbonyl]-1-methyl-3-[[2-[[3-(3-methyl-1,2-benzoxazole-6-carbonyl)piperidin-1-yl]methyl]cyclopropyl]methyl]benzimidazol-2-one is sourced from PubChem (CID 145118713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).