N-(2-amino-1-cyclopropylethyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C20H29N3O2 — CID 119617937

IUPACN-(2-amino-1-cyclopropylethyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)CC(=O)N1Cc2ccccc2CC1C(=O)NC(CN)C1CC1
InChIInChI=1S/C20H29N3O2/c1-13(2)9-19(24)23-12-16-6-4-3-5-15(16)10-18(23)20(25)22-17(11-21)14-7-8-14/h3-6,13-14,17-18H,7-12,21H2,1-2H3,(H,22,25)
InChIKeyUVBUMNMELFRQGF-UHFFFAOYSA-N
MW343.47 g/mol
LogP1.84
Rot. Bonds6

About N-(2-amino-1-cyclopropylethyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-(2-amino-1-cyclopropylethyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 119617937) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropylethyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropylethyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID119617937
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC NameN-(2-amino-1-cyclopropylethyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)CC(=O)N1Cc2ccccc2CC1C(=O)NC(CN)C1CC1
InChIInChI=1S/C20H29N3O2/c1-13(2)9-19(24)23-12-16-6-4-3-5-15(16)10-18(23)20(25)22-17(11-21)14-7-8-14/h3-6,13-14,17-18H,7-12,21H2,1-2H3,(H,22,25)
InChIKeyUVBUMNMELFRQGF-UHFFFAOYSA-N
XLogP1.84
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropylethyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-(2-amino-1-cyclopropylethyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 119617937) is N-(2-amino-1-cyclopropylethyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(2-amino-1-cyclopropylethyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(2-amino-1-cyclopropylethyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(C)CC(=O)N1Cc2ccccc2CC1C(=O)NC(CN)C1CC1.
What is the InChIKey of N-(2-amino-1-cyclopropylethyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is UVBUMNMELFRQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-13(2)9-19(24)23-12-16-6-4-3-5-15(16)10-18(23)20(25)22-17(11-21)14-7-8-14/h3-6,13-14,17-18H,7-12,21H2,1-2H3,(H,22,25).
What are the key properties of N-(2-amino-1-cyclopropylethyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-(2-amino-1-cyclopropylethyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 343.47 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropylethyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 119617937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).