propyl 2-[[(2S)-1-[(2S)-2-[2-(1-aminoisoquinolin-6-yl)oxyethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclohexylamino]acetate

C29H42N4O4 — CID 20794984

IUPACpropyl 2-[[(2S)-1-[(2S)-2-[2-(1-aminoisoquinolin-6-yl)oxyethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclohexylamino]acetate
SMILESCCCOC(=O)CN(C1CCCCC1)[C@@H](C)C(=O)N1CCC[C@H]1CCOc1ccc2c(N)nccc2c1
InChIInChI=1S/C29H42N4O4/c1-3-17-37-27(34)20-33(23-8-5-4-6-9-23)21(2)29(35)32-16-7-10-24(32)14-18-36-25-11-12-26-22(19-25)13-15-31-28(26)30/h11-13,15,19,21,23-24H,3-10,14,16-18,20H2,1-2H3,(H2,30,31)/t21-,24-/m0/s1
InChIKeyAITLSULVNDZPOS-URXFXBBRSA-N
MW510.68 g/mol
LogP4.55
Rot. Bonds11

About propyl 2-[[(2S)-1-[(2S)-2-[2-(1-aminoisoquinolin-6-yl)oxyethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclohexylamino]acetate

propyl 2-[[(2S)-1-[(2S)-2-[2-(1-aminoisoquinolin-6-yl)oxyethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclohexylamino]acetate (PubChem CID 20794984) has the molecular formula C29H42N4O4 and a molecular weight of 510.68 g/mol. Its IUPAC name is propyl 2-[[(2S)-1-[(2S)-2-[2-(1-aminoisoquinolin-6-yl)oxyethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclohexylamino]acetate.

Molecular Properties

Compound Namepropyl 2-[[(2S)-1-[(2S)-2-[2-(1-aminoisoquinolin-6-yl)oxyethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclohexylamino]acetate
PubChem CID20794984
Molecular FormulaC29H42N4O4
Molecular Weight510.68 g/mol
Exact Mass510.32
IUPAC Namepropyl 2-[[(2S)-1-[(2S)-2-[2-(1-aminoisoquinolin-6-yl)oxyethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclohexylamino]acetate
SMILESCCCOC(=O)CN(C1CCCCC1)[C@@H](C)C(=O)N1CCC[C@H]1CCOc1ccc2c(N)nccc2c1
InChIInChI=1S/C29H42N4O4/c1-3-17-37-27(34)20-33(23-8-5-4-6-9-23)21(2)29(35)32-16-7-10-24(32)14-18-36-25-11-12-26-22(19-25)13-15-31-28(26)30/h11-13,15,19,21,23-24H,3-10,14,16-18,20H2,1-2H3,(H2,30,31)/t21-,24-/m0/s1
InChIKeyAITLSULVNDZPOS-URXFXBBRSA-N
XLogP4.55
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propyl 2-[[(2S)-1-[(2S)-2-[2-(1-aminoisoquinolin-6-yl)oxyethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclohexylamino]acetate with MolForge

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Related Compounds

(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
tert-butyl (2S)-2-[2-[1-(prop-2-enoxycarbonylamino)isoquinolin-6-yl]oxyethyl]piperidine-1-carboxylate
CID 20794986
methyl N-[3-[(2R)-1-[(2S)-2-(1-aminoisoquinolin-6-yl)oxy-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate
CID 70953781
ethyl 2-[[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate
CID 22969245
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-propoxyphenyl)methanone
CID 17013777
[(2R)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]-(3-propoxyphenyl)methanone
CID 40776096
N-[3-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]acetamide
CID 70953750
1-[2-(2-cyclohexylethyl)piperidin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one
CID 21431522
tert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 86327071
tert-butyl (2R)-2-[2-(2-chloropyrimidin-4-yl)oxyethyl]piperidine-1-carboxylate
CID 97173304
(2S,3S)-2-amino-3-methyl-1-(2-propylpiperidin-1-yl)pentan-1-one
CID 83052045
methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate;2,2,2-trifluoroacetic acid
CID 69006730

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[(2S)-1-[(2S)-2-[2-(1-aminoisoquinolin-6-yl)oxyethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclohexylamino]acetate?
The IUPAC name of propyl 2-[[(2S)-1-[(2S)-2-[2-(1-aminoisoquinolin-6-yl)oxyethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclohexylamino]acetate (CID 20794984) is propyl 2-[[(2S)-1-[(2S)-2-[2-(1-aminoisoquinolin-6-yl)oxyethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclohexylamino]acetate.
What is the SMILES notation for propyl 2-[[(2S)-1-[(2S)-2-[2-(1-aminoisoquinolin-6-yl)oxyethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclohexylamino]acetate?
The canonical SMILES for propyl 2-[[(2S)-1-[(2S)-2-[2-(1-aminoisoquinolin-6-yl)oxyethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclohexylamino]acetate is CCCOC(=O)CN(C1CCCCC1)[C@@H](C)C(=O)N1CCC[C@H]1CCOc1ccc2c(N)nccc2c1.
What is the InChIKey of propyl 2-[[(2S)-1-[(2S)-2-[2-(1-aminoisoquinolin-6-yl)oxyethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclohexylamino]acetate?
The InChIKey is AITLSULVNDZPOS-URXFXBBRSA-N. The full InChI is InChI=1S/C29H42N4O4/c1-3-17-37-27(34)20-33(23-8-5-4-6-9-23)21(2)29(35)32-16-7-10-24(32)14-18-36-25-11-12-26-22(19-25)13-15-31-28(26)30/h11-13,15,19,21,23-24H,3-10,14,16-18,20H2,1-2H3,(H2,30,31)/t21-,24-/m0/s1.
What are the key properties of propyl 2-[[(2S)-1-[(2S)-2-[2-(1-aminoisoquinolin-6-yl)oxyethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclohexylamino]acetate?
propyl 2-[[(2S)-1-[(2S)-2-[2-(1-aminoisoquinolin-6-yl)oxyethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclohexylamino]acetate has a molecular weight of 510.68 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[(2S)-1-[(2S)-2-[2-(1-aminoisoquinolin-6-yl)oxyethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclohexylamino]acetate is sourced from PubChem (CID 20794984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).