methyl N-[3-methyl-1-[2-[2-[1-[5-[3-[(1-methylpyrrolidine-2-carbonyl)amino]isoquinolin-6-yl]-2-pyridinyl]ethylamino]acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C35H45N7O5 — CID 123566563

IUPACmethyl N-[3-methyl-1-[2-[2-[1-[5-[3-[(1-methylpyrrolidine-2-carbonyl)amino]isoquinolin-6-yl]-2-pyridinyl]ethylamino]acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1C(=O)CNC(C)c1ccc(-c2ccc3cnc(NC(=O)C4CCCN4C)cc3c2)cn1)C(C)C
InChIInChI=1S/C35H45N7O5/c1-21(2)32(40-35(46)47-5)34(45)42-15-7-8-28(42)30(43)20-36-22(3)27-13-12-24(18-37-27)23-10-11-25-19-38-31(17-26(25)16-23)39-33(44)29-9-6-14-41(29)4/h10-13,16-19,21-22,28-29,32,36H,6-9,14-15,20H2,1-5H3,(H,40,46)(H,38,39,44)
InChIKeySONHUNDZWZCSJW-UHFFFAOYSA-N
MW643.79 g/mol
LogP3.92
Rot. Bonds11

About methyl N-[3-methyl-1-[2-[2-[1-[5-[3-[(1-methylpyrrolidine-2-carbonyl)amino]isoquinolin-6-yl]-2-pyridinyl]ethylamino]acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[3-methyl-1-[2-[2-[1-[5-[3-[(1-methylpyrrolidine-2-carbonyl)amino]isoquinolin-6-yl]-2-pyridinyl]ethylamino]acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 123566563) has the molecular formula C35H45N7O5 and a molecular weight of 643.79 g/mol. Its IUPAC name is methyl N-[3-methyl-1-[2-[2-[1-[5-[3-[(1-methylpyrrolidine-2-carbonyl)amino]isoquinolin-6-yl]-2-pyridinyl]ethylamino]acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-methyl-1-[2-[2-[1-[5-[3-[(1-methylpyrrolidine-2-carbonyl)amino]isoquinolin-6-yl]-2-pyridinyl]ethylamino]acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID123566563
Molecular FormulaC35H45N7O5
Molecular Weight643.79 g/mol
Exact Mass643.35
IUPAC Namemethyl N-[3-methyl-1-[2-[2-[1-[5-[3-[(1-methylpyrrolidine-2-carbonyl)amino]isoquinolin-6-yl]-2-pyridinyl]ethylamino]acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1C(=O)CNC(C)c1ccc(-c2ccc3cnc(NC(=O)C4CCCN4C)cc3c2)cn1)C(C)C
InChIInChI=1S/C35H45N7O5/c1-21(2)32(40-35(46)47-5)34(45)42-15-7-8-28(42)30(43)20-36-22(3)27-13-12-24(18-37-27)23-10-11-25-19-38-31(17-26(25)16-23)39-33(44)29-9-6-14-41(29)4/h10-13,16-19,21-22,28-29,32,36H,6-9,14-15,20H2,1-5H3,(H,40,46)(H,38,39,44)
InChIKeySONHUNDZWZCSJW-UHFFFAOYSA-N
XLogP3.92
TPSA145.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.79
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[3-methyl-1-[2-[2-[1-[5-[3-[(1-methylpyrrolidine-2-carbonyl)amino]isoquinolin-6-yl]-2-pyridinyl]ethylamino]acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate
CID 66575905
N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]cyclopropanecarboxamide
CID 66576336
(2S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R)-2-(cyclopentylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 156011631
(2S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R)-2-(cyclohexylamino)-3-cyclopropylpropanoyl]pyrrolidine-2-carboxamide
CID 156012012
(2S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R,3R)-2-(cyclohexylamino)-3-methylpentanoyl]pyrrolidine-2-carboxamide
CID 156013533
(2S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R)-2-(cyclohexylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 156013908
(2S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R)-4-methyl-2-(2-methylpropylamino)pentanoyl]pyrrolidine-2-carboxamide
CID 156015765
(2S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R,3S)-2-(cyclohexylamino)-3-methylpentanoyl]pyrrolidine-2-carboxamide
CID 156016015
(2S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R)-2-(cyclohexylamino)-4-methylpentanoyl]piperidine-2-carboxamide
CID 156016462
(2S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R)-2-(cyclobutylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 156016894
(2S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R)-2-(1,1-difluoropropan-2-ylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 156018356
(2S,4S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R)-2-(cyclohexylamino)-4-methylpentanoyl]-4-fluoropyrrolidine-2-carboxamide
CID 156019656

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-[2-[2-[1-[5-[3-[(1-methylpyrrolidine-2-carbonyl)amino]isoquinolin-6-yl]-2-pyridinyl]ethylamino]acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[3-methyl-1-[2-[2-[1-[5-[3-[(1-methylpyrrolidine-2-carbonyl)amino]isoquinolin-6-yl]-2-pyridinyl]ethylamino]acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 123566563) is methyl N-[3-methyl-1-[2-[2-[1-[5-[3-[(1-methylpyrrolidine-2-carbonyl)amino]isoquinolin-6-yl]-2-pyridinyl]ethylamino]acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[3-methyl-1-[2-[2-[1-[5-[3-[(1-methylpyrrolidine-2-carbonyl)amino]isoquinolin-6-yl]-2-pyridinyl]ethylamino]acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[3-methyl-1-[2-[2-[1-[5-[3-[(1-methylpyrrolidine-2-carbonyl)amino]isoquinolin-6-yl]-2-pyridinyl]ethylamino]acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1C(=O)CNC(C)c1ccc(-c2ccc3cnc(NC(=O)C4CCCN4C)cc3c2)cn1)C(C)C.
What is the InChIKey of methyl N-[3-methyl-1-[2-[2-[1-[5-[3-[(1-methylpyrrolidine-2-carbonyl)amino]isoquinolin-6-yl]-2-pyridinyl]ethylamino]acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is SONHUNDZWZCSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N7O5/c1-21(2)32(40-35(46)47-5)34(45)42-15-7-8-28(42)30(43)20-36-22(3)27-13-12-24(18-37-27)23-10-11-25-19-38-31(17-26(25)16-23)39-33(44)29-9-6-14-41(29)4/h10-13,16-19,21-22,28-29,32,36H,6-9,14-15,20H2,1-5H3,(H,40,46)(H,38,39,44).
What are the key properties of methyl N-[3-methyl-1-[2-[2-[1-[5-[3-[(1-methylpyrrolidine-2-carbonyl)amino]isoquinolin-6-yl]-2-pyridinyl]ethylamino]acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
methyl N-[3-methyl-1-[2-[2-[1-[5-[3-[(1-methylpyrrolidine-2-carbonyl)amino]isoquinolin-6-yl]-2-pyridinyl]ethylamino]acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 643.79 g/mol, XLogP of 3.92, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-methyl-1-[2-[2-[1-[5-[3-[(1-methylpyrrolidine-2-carbonyl)amino]isoquinolin-6-yl]-2-pyridinyl]ethylamino]acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123566563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).