N-[(1S)-7-chloro-1-(1-ethyl-4-methoxybenzimidazol-2-yl)-6-iminoheptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide

C26H30ClN5O3 — CID 165068330

IUPACN-[(1S)-7-chloro-1-(1-ethyl-4-methoxybenzimidazol-2-yl)-6-iminoheptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
SMILES[H]/N=C(\CCl)CCCC[C@H](NC(=O)c1cccc2c1C(=O)NC2)c1nc2c(OC)cccc2n1CC
InChIInChI=1S/C26H30ClN5O3/c1-3-32-20-12-7-13-21(35-2)23(20)31-24(32)19(11-5-4-9-17(28)14-27)30-25(33)18-10-6-8-16-15-29-26(34)22(16)18/h6-8,10,12-13,19,28H,3-5,9,11,14-15H2,1-2H3,(H,29,34)(H,30,33)/b28-17-/t19-/m0/s1
InChIKeySIJOAMOYIBCMFW-JTOGBTRBSA-N
MW496.01 g/mol
LogP4.60
Rot. Bonds11

About N-[(1S)-7-chloro-1-(1-ethyl-4-methoxybenzimidazol-2-yl)-6-iminoheptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide

N-[(1S)-7-chloro-1-(1-ethyl-4-methoxybenzimidazol-2-yl)-6-iminoheptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide (PubChem CID 165068330) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is N-[(1S)-7-chloro-1-(1-ethyl-4-methoxybenzimidazol-2-yl)-6-iminoheptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-7-chloro-1-(1-ethyl-4-methoxybenzimidazol-2-yl)-6-iminoheptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
PubChem CID165068330
Molecular FormulaC26H30ClN5O3
Molecular Weight496.01 g/mol
Exact Mass495.20
IUPAC NameN-[(1S)-7-chloro-1-(1-ethyl-4-methoxybenzimidazol-2-yl)-6-iminoheptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
SMILES[H]/N=C(\CCl)CCCC[C@H](NC(=O)c1cccc2c1C(=O)NC2)c1nc2c(OC)cccc2n1CC
InChIInChI=1S/C26H30ClN5O3/c1-3-32-20-12-7-13-21(35-2)23(20)31-24(32)19(11-5-4-9-17(28)14-27)30-25(33)18-10-6-8-16-15-29-26(34)22(16)18/h6-8,10,12-13,19,28H,3-5,9,11,14-15H2,1-2H3,(H,29,34)(H,30,33)/b28-17-/t19-/m0/s1
InChIKeySIJOAMOYIBCMFW-JTOGBTRBSA-N
XLogP4.60
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
CID 134580743
2-[[(1S)-7-chloro-6-imino-1-(4-methoxy-1-methylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid
CID 159476180
N-[(1S)-7-fluoro-6-imino-1-(5-methoxy-1-methylbenzimidazol-2-yl)heptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
CID 165068561
N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
CID 134580796
N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide
CID 134580730
N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
CID 134580844
N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(5-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
CID 134580790
N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
CID 134580696
N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-2-propan-2-yl-1H-isoindole-4-carboxamide
CID 134580703
2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid
CID 160791532
N-heptan-2-yl-2-hydroxy-3-methoxybenzamide
CID 60653869
N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide
CID 134580870

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7-chloro-1-(1-ethyl-4-methoxybenzimidazol-2-yl)-6-iminoheptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide?
The IUPAC name of N-[(1S)-7-chloro-1-(1-ethyl-4-methoxybenzimidazol-2-yl)-6-iminoheptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide (CID 165068330) is N-[(1S)-7-chloro-1-(1-ethyl-4-methoxybenzimidazol-2-yl)-6-iminoheptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide.
What is the SMILES notation for N-[(1S)-7-chloro-1-(1-ethyl-4-methoxybenzimidazol-2-yl)-6-iminoheptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide?
The canonical SMILES for N-[(1S)-7-chloro-1-(1-ethyl-4-methoxybenzimidazol-2-yl)-6-iminoheptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide is [H]/N=C(\CCl)CCCC[C@H](NC(=O)c1cccc2c1C(=O)NC2)c1nc2c(OC)cccc2n1CC.
What is the InChIKey of N-[(1S)-7-chloro-1-(1-ethyl-4-methoxybenzimidazol-2-yl)-6-iminoheptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide?
The InChIKey is SIJOAMOYIBCMFW-JTOGBTRBSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-3-32-20-12-7-13-21(35-2)23(20)31-24(32)19(11-5-4-9-17(28)14-27)30-25(33)18-10-6-8-16-15-29-26(34)22(16)18/h6-8,10,12-13,19,28H,3-5,9,11,14-15H2,1-2H3,(H,29,34)(H,30,33)/b28-17-/t19-/m0/s1.
What are the key properties of N-[(1S)-7-chloro-1-(1-ethyl-4-methoxybenzimidazol-2-yl)-6-iminoheptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide?
N-[(1S)-7-chloro-1-(1-ethyl-4-methoxybenzimidazol-2-yl)-6-iminoheptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide has a molecular weight of 496.01 g/mol, XLogP of 4.60, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-7-chloro-1-(1-ethyl-4-methoxybenzimidazol-2-yl)-6-iminoheptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide is sourced from PubChem (CID 165068330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).