(3S)-2-ethyl-N-[(1-propylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C19H26N4O — CID 95137435

IUPAC(3S)-2-ethyl-N-[(1-propylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCn1cc(CNC(=O)[C@@H]2Cc3ccccc3CN2CC)cn1
InChIInChI=1S/C19H26N4O/c1-3-9-23-13-15(12-21-23)11-20-19(24)18-10-16-7-5-6-8-17(16)14-22(18)4-2/h5-8,12-13,18H,3-4,9-11,14H2,1-2H3,(H,20,24)/t18-/m0/s1
InChIKeyFKBPZRPRJAALDG-SFHVURJKSA-N
MW326.44 g/mol
LogP2.36
Rot. Bonds6

About (3S)-2-ethyl-N-[(1-propylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-ethyl-N-[(1-propylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 95137435) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is (3S)-2-ethyl-N-[(1-propylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-ethyl-N-[(1-propylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID95137435
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name(3S)-2-ethyl-N-[(1-propylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCn1cc(CNC(=O)[C@@H]2Cc3ccccc3CN2CC)cn1
InChIInChI=1S/C19H26N4O/c1-3-9-23-13-15(12-21-23)11-20-19(24)18-10-16-7-5-6-8-17(16)14-22(18)4-2/h5-8,12-13,18H,3-4,9-11,14H2,1-2H3,(H,20,24)/t18-/m0/s1
InChIKeyFKBPZRPRJAALDG-SFHVURJKSA-N
XLogP2.36
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-ethyl-N-[(1-propylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-ethyl-N-[(1-propylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 95137435) is (3S)-2-ethyl-N-[(1-propylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-ethyl-N-[(1-propylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-ethyl-N-[(1-propylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCCn1cc(CNC(=O)[C@@H]2Cc3ccccc3CN2CC)cn1.
What is the InChIKey of (3S)-2-ethyl-N-[(1-propylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is FKBPZRPRJAALDG-SFHVURJKSA-N. The full InChI is InChI=1S/C19H26N4O/c1-3-9-23-13-15(12-21-23)11-20-19(24)18-10-16-7-5-6-8-17(16)14-22(18)4-2/h5-8,12-13,18H,3-4,9-11,14H2,1-2H3,(H,20,24)/t18-/m0/s1.
What are the key properties of (3S)-2-ethyl-N-[(1-propylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-ethyl-N-[(1-propylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 326.44 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-ethyl-N-[(1-propylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 95137435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).