N-[6-chloro-2-oxo-3-[4-[[4-(5-oxo-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-1H-benzimidazol-5-yl]prop-2-enamide

C35H38ClN7O3 — CID 154826476

IUPACN-[6-chloro-2-oxo-3-[4-[[4-(5-oxo-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-1H-benzimidazol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(cc1Cl)[nH]c(=O)n2N1CCN(Cc2ccc(C3NC4CCNC(=O)C4CC3c3ccccc3)cc2)CC1
InChIInChI=1S/C35H38ClN7O3/c1-2-32(44)38-29-20-31-30(19-27(29)36)40-35(46)43(31)42-16-14-41(15-17-42)21-22-8-10-24(11-9-22)33-25(23-6-4-3-5-7-23)18-26-28(39-33)12-13-37-34(26)45/h2-11,19-20,25-26,28,33,39H,1,12-18,21H2,(H,37,45)(H,38,44)(H,40,46)
InChIKeyBVLVQOZDLIYKGP-UHFFFAOYSA-N
MW640.19 g/mol
LogP3.88
Rot. Bonds7

About N-[6-chloro-2-oxo-3-[4-[[4-(5-oxo-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-1H-benzimidazol-5-yl]prop-2-enamide

N-[6-chloro-2-oxo-3-[4-[[4-(5-oxo-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-1H-benzimidazol-5-yl]prop-2-enamide (PubChem CID 154826476) has the molecular formula C35H38ClN7O3 and a molecular weight of 640.19 g/mol. Its IUPAC name is N-[6-chloro-2-oxo-3-[4-[[4-(5-oxo-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-1H-benzimidazol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[6-chloro-2-oxo-3-[4-[[4-(5-oxo-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-1H-benzimidazol-5-yl]prop-2-enamide
PubChem CID154826476
Molecular FormulaC35H38ClN7O3
Molecular Weight640.19 g/mol
Exact Mass639.27
IUPAC NameN-[6-chloro-2-oxo-3-[4-[[4-(5-oxo-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-1H-benzimidazol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(cc1Cl)[nH]c(=O)n2N1CCN(Cc2ccc(C3NC4CCNC(=O)C4CC3c3ccccc3)cc2)CC1
InChIInChI=1S/C35H38ClN7O3/c1-2-32(44)38-29-20-31-30(19-27(29)36)40-35(46)43(31)42-16-14-41(15-17-42)21-22-8-10-24(11-9-22)33-25(23-6-4-3-5-7-23)18-26-28(39-33)12-13-37-34(26)45/h2-11,19-20,25-26,28,33,39H,1,12-18,21H2,(H,37,45)(H,38,44)(H,40,46)
InChIKeyBVLVQOZDLIYKGP-UHFFFAOYSA-N
XLogP3.88
TPSA114.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.19
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[6-chloro-2-oxo-3-[4-[[4-(5-oxo-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-1H-benzimidazol-5-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-oxo-3-[4-[[4-(5-oxo-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-1H-benzimidazol-5-yl]prop-2-enamide?
The IUPAC name of N-[6-chloro-2-oxo-3-[4-[[4-(5-oxo-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-1H-benzimidazol-5-yl]prop-2-enamide (CID 154826476) is N-[6-chloro-2-oxo-3-[4-[[4-(5-oxo-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-1H-benzimidazol-5-yl]prop-2-enamide.
What is the SMILES notation for N-[6-chloro-2-oxo-3-[4-[[4-(5-oxo-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-1H-benzimidazol-5-yl]prop-2-enamide?
The canonical SMILES for N-[6-chloro-2-oxo-3-[4-[[4-(5-oxo-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-1H-benzimidazol-5-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(cc1Cl)[nH]c(=O)n2N1CCN(Cc2ccc(C3NC4CCNC(=O)C4CC3c3ccccc3)cc2)CC1.
What is the InChIKey of N-[6-chloro-2-oxo-3-[4-[[4-(5-oxo-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-1H-benzimidazol-5-yl]prop-2-enamide?
The InChIKey is BVLVQOZDLIYKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClN7O3/c1-2-32(44)38-29-20-31-30(19-27(29)36)40-35(46)43(31)42-16-14-41(15-17-42)21-22-8-10-24(11-9-22)33-25(23-6-4-3-5-7-23)18-26-28(39-33)12-13-37-34(26)45/h2-11,19-20,25-26,28,33,39H,1,12-18,21H2,(H,37,45)(H,38,44)(H,40,46).
What are the key properties of N-[6-chloro-2-oxo-3-[4-[[4-(5-oxo-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-1H-benzimidazol-5-yl]prop-2-enamide?
N-[6-chloro-2-oxo-3-[4-[[4-(5-oxo-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-1H-benzimidazol-5-yl]prop-2-enamide has a molecular weight of 640.19 g/mol, XLogP of 3.88, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-oxo-3-[4-[[4-(5-oxo-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-1H-benzimidazol-5-yl]prop-2-enamide is sourced from PubChem (CID 154826476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).