prop-2-enyl N-[6-[3-(cyclohexylamino)propoxy]isoquinolin-1-yl]carbamate

C22H29N3O3 — CID 141028210

IUPACprop-2-enyl N-[6-[3-(cyclohexylamino)propoxy]isoquinolin-1-yl]carbamate
SMILESC=CCOC(=O)Nc1nccc2cc(OCCCNC3CCCCC3)ccc12
InChIInChI=1S/C22H29N3O3/c1-2-14-28-22(26)25-21-20-10-9-19(16-17(20)11-13-24-21)27-15-6-12-23-18-7-4-3-5-8-18/h2,9-11,13,16,18,23H,1,3-8,12,14-15H2,(H,24,25,26)
InChIKeyNDBUVEFFTPVDKK-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.66
Rot. Bonds9

About prop-2-enyl N-[6-[3-(cyclohexylamino)propoxy]isoquinolin-1-yl]carbamate

prop-2-enyl N-[6-[3-(cyclohexylamino)propoxy]isoquinolin-1-yl]carbamate (PubChem CID 141028210) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is prop-2-enyl N-[6-[3-(cyclohexylamino)propoxy]isoquinolin-1-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[6-[3-(cyclohexylamino)propoxy]isoquinolin-1-yl]carbamate
PubChem CID141028210
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Nameprop-2-enyl N-[6-[3-(cyclohexylamino)propoxy]isoquinolin-1-yl]carbamate
SMILESC=CCOC(=O)Nc1nccc2cc(OCCCNC3CCCCC3)ccc12
InChIInChI=1S/C22H29N3O3/c1-2-14-28-22(26)25-21-20-10-9-19(16-17(20)11-13-24-21)27-15-6-12-23-18-7-4-3-5-8-18/h2,9-11,13,16,18,23H,1,3-8,12,14-15H2,(H,24,25,26)
InChIKeyNDBUVEFFTPVDKK-UHFFFAOYSA-N
XLogP4.66
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[2-[1-(prop-2-enoxycarbonylamino)isoquinolin-6-yl]oxyethyl]piperidine-1-carboxylate
CID 20794986
prop-2-enyl N-isoquinolin-1-ylcarbamate
CID 141028209
N-[3-(6-bromonaphthalen-2-yl)oxypropyl]cyclopentanamine
CID 63505429
N-cyclopropyl-N'-(6-methoxyisoquinolin-1-yl)ethane-1,2-diamine
CID 106540512
N-(3-prop-2-enoxypropyl)cyclohexanamine
CID 62570820
(4S)-2-tert-butyl-4-(cyclooctylamino)-5-oxo-5-[2-[2-[1-(prop-2-enoxyamino)isoquinolin-6-yl]oxyethyl]piperidin-1-yl]pentanoic acid
CID 20794976
N-cyclopentyl-6-methoxyisoquinolin-1-amine
CID 106537185
N-[3-(4-fluorophenoxy)propyl]cyclohexanamine
CID 60683502
N-(2-quinolin-7-yloxyethyl)cyclohexanamine
CID 107315321
N-(3-phenoxypropyl)cyclohexanamine
CID 60683732
prop-2-enyl N-cyclohexylcarbamate
CID 11126927
N-[2-(3,4-dimethylphenoxy)ethyl]cycloheptanamine
CID 63504448

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[6-[3-(cyclohexylamino)propoxy]isoquinolin-1-yl]carbamate?
The IUPAC name of prop-2-enyl N-[6-[3-(cyclohexylamino)propoxy]isoquinolin-1-yl]carbamate (CID 141028210) is prop-2-enyl N-[6-[3-(cyclohexylamino)propoxy]isoquinolin-1-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[6-[3-(cyclohexylamino)propoxy]isoquinolin-1-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[6-[3-(cyclohexylamino)propoxy]isoquinolin-1-yl]carbamate is C=CCOC(=O)Nc1nccc2cc(OCCCNC3CCCCC3)ccc12.
What is the InChIKey of prop-2-enyl N-[6-[3-(cyclohexylamino)propoxy]isoquinolin-1-yl]carbamate?
The InChIKey is NDBUVEFFTPVDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-2-14-28-22(26)25-21-20-10-9-19(16-17(20)11-13-24-21)27-15-6-12-23-18-7-4-3-5-8-18/h2,9-11,13,16,18,23H,1,3-8,12,14-15H2,(H,24,25,26).
What are the key properties of prop-2-enyl N-[6-[3-(cyclohexylamino)propoxy]isoquinolin-1-yl]carbamate?
prop-2-enyl N-[6-[3-(cyclohexylamino)propoxy]isoquinolin-1-yl]carbamate has a molecular weight of 383.49 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[6-[3-(cyclohexylamino)propoxy]isoquinolin-1-yl]carbamate is sourced from PubChem (CID 141028210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).