2-[4-(1-benzofuran-2-carbonylamino)piperidin-1-yl]-5-oxo-N-(2-pyrrolidin-1-ylethyl)-7H-benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide

C35H35N7O4 — CID 71021744

IUPAC2-[4-(1-benzofuran-2-carbonylamino)piperidin-1-yl]-5-oxo-N-(2-pyrrolidin-1-ylethyl)-7H-benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
SMILESO=C(NC1CCN(c2ccc3c(=O)c(C(=O)NCCN4CCCC4)c4[nH]c5ccccc5n4c3n2)CC1)c1cc2ccccc2o1
InChIInChI=1S/C35H35N7O4/c43-31-24-11-12-29(41-18-13-23(14-19-41)37-34(44)28-21-22-7-1-4-10-27(22)46-28)39-32(24)42-26-9-3-2-8-25(26)38-33(42)30(31)35(45)36-15-20-40-16-5-6-17-40/h1-4,7-12,21,23,38H,5-6,13-20H2,(H,36,45)(H,37,44)
InChIKeyWSUHJFWRZUAOCB-UHFFFAOYSA-N
MW617.71 g/mol
LogP4.30
Rot. Bonds7

About 2-[4-(1-benzofuran-2-carbonylamino)piperidin-1-yl]-5-oxo-N-(2-pyrrolidin-1-ylethyl)-7H-benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide

2-[4-(1-benzofuran-2-carbonylamino)piperidin-1-yl]-5-oxo-N-(2-pyrrolidin-1-ylethyl)-7H-benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide (PubChem CID 71021744) has the molecular formula C35H35N7O4 and a molecular weight of 617.71 g/mol. Its IUPAC name is 2-[4-(1-benzofuran-2-carbonylamino)piperidin-1-yl]-5-oxo-N-(2-pyrrolidin-1-ylethyl)-7H-benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide.

Molecular Properties

Compound Name2-[4-(1-benzofuran-2-carbonylamino)piperidin-1-yl]-5-oxo-N-(2-pyrrolidin-1-ylethyl)-7H-benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
PubChem CID71021744
Molecular FormulaC35H35N7O4
Molecular Weight617.71 g/mol
Exact Mass617.28
IUPAC Name2-[4-(1-benzofuran-2-carbonylamino)piperidin-1-yl]-5-oxo-N-(2-pyrrolidin-1-ylethyl)-7H-benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
SMILESO=C(NC1CCN(c2ccc3c(=O)c(C(=O)NCCN4CCCC4)c4[nH]c5ccccc5n4c3n2)CC1)c1cc2ccccc2o1
InChIInChI=1S/C35H35N7O4/c43-31-24-11-12-29(41-18-13-23(14-19-41)37-34(44)28-21-22-7-1-4-10-27(22)46-28)39-32(24)42-26-9-3-2-8-25(26)38-33(42)30(31)35(45)36-15-20-40-16-5-6-17-40/h1-4,7-12,21,23,38H,5-6,13-20H2,(H,36,45)(H,37,44)
InChIKeyWSUHJFWRZUAOCB-UHFFFAOYSA-N
XLogP4.30
TPSA127.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.71
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzofuran-2-carbonylamino)piperidin-1-yl]-5-oxo-N-(2-pyrrolidin-1-ylethyl)-7H-benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The IUPAC name of 2-[4-(1-benzofuran-2-carbonylamino)piperidin-1-yl]-5-oxo-N-(2-pyrrolidin-1-ylethyl)-7H-benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide (CID 71021744) is 2-[4-(1-benzofuran-2-carbonylamino)piperidin-1-yl]-5-oxo-N-(2-pyrrolidin-1-ylethyl)-7H-benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide.
What is the SMILES notation for 2-[4-(1-benzofuran-2-carbonylamino)piperidin-1-yl]-5-oxo-N-(2-pyrrolidin-1-ylethyl)-7H-benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The canonical SMILES for 2-[4-(1-benzofuran-2-carbonylamino)piperidin-1-yl]-5-oxo-N-(2-pyrrolidin-1-ylethyl)-7H-benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide is O=C(NC1CCN(c2ccc3c(=O)c(C(=O)NCCN4CCCC4)c4[nH]c5ccccc5n4c3n2)CC1)c1cc2ccccc2o1.
What is the InChIKey of 2-[4-(1-benzofuran-2-carbonylamino)piperidin-1-yl]-5-oxo-N-(2-pyrrolidin-1-ylethyl)-7H-benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The InChIKey is WSUHJFWRZUAOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O4/c43-31-24-11-12-29(41-18-13-23(14-19-41)37-34(44)28-21-22-7-1-4-10-27(22)46-28)39-32(24)42-26-9-3-2-8-25(26)38-33(42)30(31)35(45)36-15-20-40-16-5-6-17-40/h1-4,7-12,21,23,38H,5-6,13-20H2,(H,36,45)(H,37,44).
What are the key properties of 2-[4-(1-benzofuran-2-carbonylamino)piperidin-1-yl]-5-oxo-N-(2-pyrrolidin-1-ylethyl)-7H-benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
2-[4-(1-benzofuran-2-carbonylamino)piperidin-1-yl]-5-oxo-N-(2-pyrrolidin-1-ylethyl)-7H-benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide has a molecular weight of 617.71 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzofuran-2-carbonylamino)piperidin-1-yl]-5-oxo-N-(2-pyrrolidin-1-ylethyl)-7H-benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide is sourced from PubChem (CID 71021744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).