[(2S)-2-[[3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-methylamino]propyl] formate

C18H21N3O3 — CID 167049931

IUPAC[(2S)-2-[[3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-methylamino]propyl] formate
SMILESC[C@@H](COC=O)N(C)c1ccc2cnc(NC(=O)C3CC3)cc2c1
InChIInChI=1S/C18H21N3O3/c1-12(10-24-11-22)21(2)16-6-5-14-9-19-17(8-15(14)7-16)20-18(23)13-3-4-13/h5-9,11-13H,3-4,10H2,1-2H3,(H,19,20,23)/t12-/m0/s1
InChIKeyLRUWYUQJYVLYMT-LBPRGKRZSA-N
MW327.38 g/mol
LogP2.58
Rot. Bonds7

About [(2S)-2-[[3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-methylamino]propyl] formate

[(2S)-2-[[3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-methylamino]propyl] formate (PubChem CID 167049931) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is [(2S)-2-[[3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-methylamino]propyl] formate.

Molecular Properties

Compound Name[(2S)-2-[[3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-methylamino]propyl] formate
PubChem CID167049931
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name[(2S)-2-[[3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-methylamino]propyl] formate
SMILESC[C@@H](COC=O)N(C)c1ccc2cnc(NC(=O)C3CC3)cc2c1
InChIInChI=1S/C18H21N3O3/c1-12(10-24-11-22)21(2)16-6-5-14-9-19-17(8-15(14)7-16)20-18(23)13-3-4-13/h5-9,11-13H,3-4,10H2,1-2H3,(H,19,20,23)/t12-/m0/s1
InChIKeyLRUWYUQJYVLYMT-LBPRGKRZSA-N
XLogP2.58
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(2S)-2-[[3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-methylamino]propyl] formate with MolForge

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Related Compounds

N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 166702389
4-[(dimethylamino)methyl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 163798960
N-[6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]piperidine-4-carboxamide
CID 166702363
N-isoquinolin-3-yl-1-(2-methylpropyl)piperidine-4-carboxamide
CID 166280089
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-[(1-methylcyclobutyl)methyl]piperidine-4-carboxamide
CID 166955132
N-(7-hydroxyisoquinolin-3-yl)cyclopropanecarboxamide
CID 67975011
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide
CID 166702429
N-[6-(piperidin-4-ylmethyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 71220844
4-hexyl-N-isoquinolin-3-ylcyclohexane-1-carboxamide
CID 3603758
N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-4-(2-methylpropyl)cyclohexane-1-carboxamide
CID 135302487
N-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 138586383
N-[5-[butyl(methyl)amino]-2-pyridinyl]cyclopropanecarboxamide
CID 113030505

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-methylamino]propyl] formate?
The IUPAC name of [(2S)-2-[[3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-methylamino]propyl] formate (CID 167049931) is [(2S)-2-[[3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-methylamino]propyl] formate.
What is the SMILES notation for [(2S)-2-[[3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-methylamino]propyl] formate?
The canonical SMILES for [(2S)-2-[[3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-methylamino]propyl] formate is C[C@@H](COC=O)N(C)c1ccc2cnc(NC(=O)C3CC3)cc2c1.
What is the InChIKey of [(2S)-2-[[3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-methylamino]propyl] formate?
The InChIKey is LRUWYUQJYVLYMT-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12(10-24-11-22)21(2)16-6-5-14-9-19-17(8-15(14)7-16)20-18(23)13-3-4-13/h5-9,11-13H,3-4,10H2,1-2H3,(H,19,20,23)/t12-/m0/s1.
What are the key properties of [(2S)-2-[[3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-methylamino]propyl] formate?
[(2S)-2-[[3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-methylamino]propyl] formate has a molecular weight of 327.38 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-methylamino]propyl] formate is sourced from PubChem (CID 167049931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).