methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate

C31H31FN4O6S — CID 70953739

IUPACmethyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(S)c([C@H]2CCCN2C(=O)[C@H](Oc2ccc3c(N)nccc3c2)c2cc(OC)c(OC)cc2F)c1
InChIInChI=1S/C31H31FN4O6S/c1-39-25-15-21(23(32)16-26(25)40-2)28(42-19-7-8-20-17(13-19)10-11-34-29(20)33)30(37)36-12-4-5-24(36)22-14-18(6-9-27(22)43)35-31(38)41-3/h6-11,13-16,24,28,43H,4-5,12H2,1-3H3,(H2,33,34)(H,35,38)/t24-,28-/m1/s1
InChIKeySDMNSQHCSFHLBG-UFHPHHKVSA-N
MW606.68 g/mol
LogP5.92
Rot. Bonds8

About methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate

methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate (PubChem CID 70953739) has the molecular formula C31H31FN4O6S and a molecular weight of 606.68 g/mol. Its IUPAC name is methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate
PubChem CID70953739
Molecular FormulaC31H31FN4O6S
Molecular Weight606.68 g/mol
Exact Mass606.19
IUPAC Namemethyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(S)c([C@H]2CCCN2C(=O)[C@H](Oc2ccc3c(N)nccc3c2)c2cc(OC)c(OC)cc2F)c1
InChIInChI=1S/C31H31FN4O6S/c1-39-25-15-21(23(32)16-26(25)40-2)28(42-19-7-8-20-17(13-19)10-11-34-29(20)33)30(37)36-12-4-5-24(36)22-14-18(6-9-27(22)43)35-31(38)41-3/h6-11,13-16,24,28,43H,4-5,12H2,1-3H3,(H2,33,34)(H,35,38)/t24-,28-/m1/s1
InChIKeySDMNSQHCSFHLBG-UFHPHHKVSA-N
XLogP5.92
TPSA125.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.68
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate?
The IUPAC name of methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate (CID 70953739) is methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate.
What is the SMILES notation for methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate?
The canonical SMILES for methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate is COC(=O)Nc1ccc(S)c([C@H]2CCCN2C(=O)[C@H](Oc2ccc3c(N)nccc3c2)c2cc(OC)c(OC)cc2F)c1.
What is the InChIKey of methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate?
The InChIKey is SDMNSQHCSFHLBG-UFHPHHKVSA-N. The full InChI is InChI=1S/C31H31FN4O6S/c1-39-25-15-21(23(32)16-26(25)40-2)28(42-19-7-8-20-17(13-19)10-11-34-29(20)33)30(37)36-12-4-5-24(36)22-14-18(6-9-27(22)43)35-31(38)41-3/h6-11,13-16,24,28,43H,4-5,12H2,1-3H3,(H2,33,34)(H,35,38)/t24-,28-/m1/s1.
What are the key properties of methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate?
methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate has a molecular weight of 606.68 g/mol, XLogP of 5.92, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate is sourced from PubChem (CID 70953739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).