7-nitro-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C18H26N4O3 — CID 96537549

IUPAC7-nitro-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCCN1CC[C@@H](CNC(=O)N2CCc3ccc([N+](=O)[O-])cc3C2)C1
InChIInChI=1S/C18H26N4O3/c1-2-7-20-8-5-14(12-20)11-19-18(23)21-9-6-15-3-4-17(22(24)25)10-16(15)13-21/h3-4,10,14H,2,5-9,11-13H2,1H3,(H,19,23)/t14-/m0/s1
InChIKeyKDGFEHBFSJHERH-AWEZNQCLSA-N
MW346.43 g/mol
LogP2.39
Rot. Bonds5

About 7-nitro-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

7-nitro-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 96537549) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 7-nitro-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name7-nitro-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID96537549
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name7-nitro-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCCN1CC[C@@H](CNC(=O)N2CCc3ccc([N+](=O)[O-])cc3C2)C1
InChIInChI=1S/C18H26N4O3/c1-2-7-20-8-5-14(12-20)11-19-18(23)21-9-6-15-3-4-17(22(24)25)10-16(15)13-21/h3-4,10,14H,2,5-9,11-13H2,1H3,(H,19,23)/t14-/m0/s1
InChIKeyKDGFEHBFSJHERH-AWEZNQCLSA-N
XLogP2.39
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-nitrobenzamide
CID 63737968
2-hydrazinyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-nitrobenzamide
CID 62237807
N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-nitrobenzamide
CID 95293738
4-[(3,4-dimethylphenyl)methyl]-3-oxo-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide
CID 125438606
7-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 100881292
(2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 136513963
methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 22219595
1-[2-nitro-5-[[(3S)-1-propylpyrrolidin-3-yl]methylamino]phenyl]ethanone
CID 100759288
N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71922118
2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 142636446
N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline
CID 60911186

Frequently Asked Questions

What is the IUPAC name of 7-nitro-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 7-nitro-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 96537549) is 7-nitro-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 7-nitro-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 7-nitro-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCCN1CC[C@@H](CNC(=O)N2CCc3ccc([N+](=O)[O-])cc3C2)C1.
What is the InChIKey of 7-nitro-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is KDGFEHBFSJHERH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-2-7-20-8-5-14(12-20)11-19-18(23)21-9-6-15-3-4-17(22(24)25)10-16(15)13-21/h3-4,10,14H,2,5-9,11-13H2,1H3,(H,19,23)/t14-/m0/s1.
What are the key properties of 7-nitro-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
7-nitro-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 96537549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).