N-[(3R)-1-(ethylcarbamoyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C17H24N4O2 — CID 97099923

IUPACN-[(3R)-1-(ethylcarbamoyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCNC(=O)N1CC[C@@H](NC(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C17H24N4O2/c1-2-18-16(22)21-10-8-15(12-21)19-17(23)20-9-7-13-5-3-4-6-14(13)11-20/h3-6,15H,2,7-12H2,1H3,(H,18,22)(H,19,23)/t15-/m1/s1
InChIKeyDLUMHDHVOMKCBT-OAHLLOKOSA-N
MW316.40 g/mol
LogP1.56
Rot. Bonds2

About N-[(3R)-1-(ethylcarbamoyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[(3R)-1-(ethylcarbamoyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 97099923) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is N-[(3R)-1-(ethylcarbamoyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-(ethylcarbamoyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID97099923
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC NameN-[(3R)-1-(ethylcarbamoyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCNC(=O)N1CC[C@@H](NC(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C17H24N4O2/c1-2-18-16(22)21-10-8-15(12-21)19-17(23)20-9-7-13-5-3-4-6-14(13)11-20/h3-6,15H,2,7-12H2,1H3,(H,18,22)(H,19,23)/t15-/m1/s1
InChIKeyDLUMHDHVOMKCBT-OAHLLOKOSA-N
XLogP1.56
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86937485
N-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 119647329
N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989142
N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108864780
N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 7209012
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)piperidine-1-carboxamide
CID 122564760
N-(1-pyridin-2-ylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 47048730
N-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108876913
N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 24736914
4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]-N-ethylpiperidine-1-carboxamide
CID 46044922
N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
CID 119624474
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
CID 111209985

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(ethylcarbamoyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[(3R)-1-(ethylcarbamoyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 97099923) is N-[(3R)-1-(ethylcarbamoyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-(ethylcarbamoyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[(3R)-1-(ethylcarbamoyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCNC(=O)N1CC[C@@H](NC(=O)N2CCc3ccccc3C2)C1.
What is the InChIKey of N-[(3R)-1-(ethylcarbamoyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is DLUMHDHVOMKCBT-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-2-18-16(22)21-10-8-15(12-21)19-17(23)20-9-7-13-5-3-4-6-14(13)11-20/h3-6,15H,2,7-12H2,1H3,(H,18,22)(H,19,23)/t15-/m1/s1.
What are the key properties of N-[(3R)-1-(ethylcarbamoyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[(3R)-1-(ethylcarbamoyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 316.40 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(ethylcarbamoyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 97099923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).