(3S)-2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C18H23ClN4O — CID 99832420

IUPAC(3S)-2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCCc1nc(Cl)c(CN2Cc3ccccc3C[C@H]2C(N)=O)[nH]1
InChIInChI=1S/C18H23ClN4O/c1-2-3-8-16-21-14(17(19)22-16)11-23-10-13-7-5-4-6-12(13)9-15(23)18(20)24/h4-7,15H,2-3,8-11H2,1H3,(H2,20,24)(H,21,22)/t15-/m0/s1
InChIKeyNCSXEBDGFVSXHP-HNNXBMFYSA-N
MW346.86 g/mol
LogP2.82
Rot. Bonds6

About (3S)-2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 99832420) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is (3S)-2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID99832420
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC Name(3S)-2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCCc1nc(Cl)c(CN2Cc3ccccc3C[C@H]2C(N)=O)[nH]1
InChIInChI=1S/C18H23ClN4O/c1-2-3-8-16-21-14(17(19)22-16)11-23-10-13-7-5-4-6-12(13)9-15(23)18(20)24/h4-7,15H,2-3,8-11H2,1H3,(H2,20,24)(H,21,22)/t15-/m0/s1
InChIKeyNCSXEBDGFVSXHP-HNNXBMFYSA-N
XLogP2.82
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 99832420) is (3S)-2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCCCc1nc(Cl)c(CN2Cc3ccccc3C[C@H]2C(N)=O)[nH]1.
What is the InChIKey of (3S)-2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is NCSXEBDGFVSXHP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23ClN4O/c1-2-3-8-16-21-14(17(19)22-16)11-23-10-13-7-5-4-6-12(13)9-15(23)18(20)24/h4-7,15H,2-3,8-11H2,1H3,(H2,20,24)(H,21,22)/t15-/m0/s1.
What are the key properties of (3S)-2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 346.86 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 99832420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).