2-(4-acetylpiperazin-1-yl)-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;2-chloro-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide

C50H55ClN12O5 — CID 158773611

IUPAC2-(4-acetylpiperazin-1-yl)-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;2-chloro-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
SMILESCC(=O)N1CCN(c2ccc3c(=O)c(C(=O)NCCN4CCCC4)c4n(C)c5ccccc5n4c3n2)CC1.Cn1c2ccccc2n2c3nc(Cl)ccc3c(=O)c(C(=O)NCCN3CCCC3)c12
InChIInChI=1S/C28H33N7O3.C22H22ClN5O2/c1-19(36)33-15-17-34(18-16-33)23-10-9-20-25(37)24(27(38)29-11-14-32-12-5-6-13-32)28-31(2)21-7-3-4-8-22(21)35(28)26(20)30-23;1-26-15-6-2-3-7-16(15)28-20-14(8-9-17(23)25-20)19(29)18(22(26)28)21(30)24-10-13-27-11-4-5-12-27/h3-4,7-10H,5-6,11-18H2,1-2H3,(H,29,38);2-3,6-9H,4-5,10-13H2,1H3,(H,24,30)
InChIKeyIQEOXJLKVMRMTH-UHFFFAOYSA-N
MW939.52 g/mol
LogP4.65
Rot. Bonds9

About 2-(4-acetylpiperazin-1-yl)-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;2-chloro-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide

2-(4-acetylpiperazin-1-yl)-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;2-chloro-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide (PubChem CID 158773611) has the molecular formula C50H55ClN12O5 and a molecular weight of 939.52 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;2-chloro-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;2-chloro-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
PubChem CID158773611
Molecular FormulaC50H55ClN12O5
Molecular Weight939.52 g/mol
Exact Mass938.41
IUPAC Name2-(4-acetylpiperazin-1-yl)-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;2-chloro-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
SMILESCC(=O)N1CCN(c2ccc3c(=O)c(C(=O)NCCN4CCCC4)c4n(C)c5ccccc5n4c3n2)CC1.Cn1c2ccccc2n2c3nc(Cl)ccc3c(=O)c(C(=O)NCCN3CCCC3)c12
InChIInChI=1S/C28H33N7O3.C22H22ClN5O2/c1-19(36)33-15-17-34(18-16-33)23-10-9-20-25(37)24(27(38)29-11-14-32-12-5-6-13-32)28-31(2)21-7-3-4-8-22(21)35(28)26(20)30-23;1-26-15-6-2-3-7-16(15)28-20-14(8-9-17(23)25-20)19(29)18(22(26)28)21(30)24-10-13-27-11-4-5-12-27/h3-4,7-10H,5-6,11-18H2,1-2H3,(H,29,38);2-3,6-9H,4-5,10-13H2,1H3,(H,24,30)
InChIKeyIQEOXJLKVMRMTH-UHFFFAOYSA-N
XLogP4.65
TPSA166.83 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.52
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

7-methyl-5-oxo-2-(4-prop-1-en-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 58614598
2-[4-(3-hydrazinylbenzoyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 122692086
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 53378357
5-(3-hydroxypyrrolidin-1-yl)-12-methyl-9-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaene-10-carboxamide
CID 146563553
2-(4-acetylpiperazin-1-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 59516580
2-[2-[(E)-3-cyanoprop-1-enyl]phenyl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 53378250
3-fluoro-7-methyl-5-oxo-2-(3-oxopiperazin-1-yl)-N-(2-piperidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 59516502
2-[3-(1,2-dihydropyrazin-5-yl)pyrrolidin-1-yl]-7-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 122692051
11-methyl-8-oxo-N-(2-pyrrolidin-1-ylethyl)-4-thia-2,11-diazapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(20),3(7),5,9,12,14,16,18-octaene-9-carboxamide
CID 24798265
4-(4-acetylpiperazin-1-yl)-15-chloro-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide
CID 59516516
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
N-(2-methoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 25257093

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;2-chloro-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;2-chloro-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide (CID 158773611) is 2-(4-acetylpiperazin-1-yl)-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;2-chloro-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;2-chloro-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;2-chloro-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide is CC(=O)N1CCN(c2ccc3c(=O)c(C(=O)NCCN4CCCC4)c4n(C)c5ccccc5n4c3n2)CC1.Cn1c2ccccc2n2c3nc(Cl)ccc3c(=O)c(C(=O)NCCN3CCCC3)c12.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;2-chloro-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The InChIKey is IQEOXJLKVMRMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3.C22H22ClN5O2/c1-19(36)33-15-17-34(18-16-33)23-10-9-20-25(37)24(27(38)29-11-14-32-12-5-6-13-32)28-31(2)21-7-3-4-8-22(21)35(28)26(20)30-23;1-26-15-6-2-3-7-16(15)28-20-14(8-9-17(23)25-20)19(29)18(22(26)28)21(30)24-10-13-27-11-4-5-12-27/h3-4,7-10H,5-6,11-18H2,1-2H3,(H,29,38);2-3,6-9H,4-5,10-13H2,1H3,(H,24,30).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;2-chloro-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
2-(4-acetylpiperazin-1-yl)-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;2-chloro-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide has a molecular weight of 939.52 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide;2-chloro-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide is sourced from PubChem (CID 158773611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).