1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)benzimidazol-2-one

C30H41N7O3 — CID 58863171

IUPAC1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)benzimidazol-2-one
SMILESNc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(CCN5CCOCC5)c5ccccc54)CC3)CC2)ccn1
InChIInChI=1S/C30H41N7O3/c31-28-21-23(5-10-32-28)22-34-11-6-24(7-12-34)29(38)35-13-8-25(9-14-35)37-27-4-2-1-3-26(27)36(30(37)39)16-15-33-17-19-40-20-18-33/h1-5,10,21,24-25H,6-9,11-20,22H2,(H2,31,32)
InChIKeyPVPHPEBVXPEONF-UHFFFAOYSA-N
MW547.70 g/mol
LogP2.19
Rot. Bonds7

About 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)benzimidazol-2-one

1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)benzimidazol-2-one (PubChem CID 58863171) has the molecular formula C30H41N7O3 and a molecular weight of 547.70 g/mol. Its IUPAC name is 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)benzimidazol-2-one
PubChem CID58863171
Molecular FormulaC30H41N7O3
Molecular Weight547.70 g/mol
Exact Mass547.33
IUPAC Name1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)benzimidazol-2-one
SMILESNc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(CCN5CCOCC5)c5ccccc54)CC3)CC2)ccn1
InChIInChI=1S/C30H41N7O3/c31-28-21-23(5-10-32-28)22-34-11-6-24(7-12-34)29(38)35-13-8-25(9-14-35)37-27-4-2-1-3-26(27)36(30(37)39)16-15-33-17-19-40-20-18-33/h1-5,10,21,24-25H,6-9,11-20,22H2,(H2,31,32)
InChIKeyPVPHPEBVXPEONF-UHFFFAOYSA-N
XLogP2.19
TPSA101.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.70
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)benzimidazol-2-one?
The IUPAC name of 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)benzimidazol-2-one (CID 58863171) is 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)benzimidazol-2-one.
What is the SMILES notation for 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)benzimidazol-2-one?
The canonical SMILES for 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)benzimidazol-2-one is Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(CCN5CCOCC5)c5ccccc54)CC3)CC2)ccn1.
What is the InChIKey of 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)benzimidazol-2-one?
The InChIKey is PVPHPEBVXPEONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O3/c31-28-21-23(5-10-32-28)22-34-11-6-24(7-12-34)29(38)35-13-8-25(9-14-35)37-27-4-2-1-3-26(27)36(30(37)39)16-15-33-17-19-40-20-18-33/h1-5,10,21,24-25H,6-9,11-20,22H2,(H2,31,32).
What are the key properties of 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)benzimidazol-2-one?
1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)benzimidazol-2-one has a molecular weight of 547.70 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)benzimidazol-2-one is sourced from PubChem (CID 58863171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).