7-[8-[[2-[2-[(4S)-2-(cyclopropylsulfanylamino)-4-methylundec-1-en-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]non-8-enyl]-6-ethyl-2H-isoquinolin-1-one

C41H64N4O2S — CID 143668524

IUPAC7-[8-[[2-[2-[(4S)-2-(cyclopropylsulfanylamino)-4-methylundec-1-en-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]non-8-enyl]-6-ethyl-2H-isoquinolin-1-one
SMILESC=C(CCCCCCCc1cc2c(=O)[nH]ccc2cc1CC)NCC(=O)N1CCCC1C(C(=C)NSC1CC1)[C@@H](C)CCCCCCC
InChIInChI=1S/C41H64N4O2S/c1-6-8-9-11-14-18-30(3)40(32(5)44-48-36-22-23-36)38-21-17-26-45(38)39(46)29-43-31(4)19-15-12-10-13-16-20-34-28-37-35(27-33(34)7-2)24-25-42-41(37)47/h24-25,27-28,30,36,38,40,43-44H,4-23,26,29H2,1-3H3,(H,42,47)/t30-,38?,40?/m0/s1
InChIKeyMIDWAYCPJNVPPD-QWLZEQIMSA-N
MW677.06 g/mol
LogP9.59
Rot. Bonds24

About 7-[8-[[2-[2-[(4S)-2-(cyclopropylsulfanylamino)-4-methylundec-1-en-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]non-8-enyl]-6-ethyl-2H-isoquinolin-1-one

7-[8-[[2-[2-[(4S)-2-(cyclopropylsulfanylamino)-4-methylundec-1-en-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]non-8-enyl]-6-ethyl-2H-isoquinolin-1-one (PubChem CID 143668524) has the molecular formula C41H64N4O2S and a molecular weight of 677.06 g/mol. Its IUPAC name is 7-[8-[[2-[2-[(4S)-2-(cyclopropylsulfanylamino)-4-methylundec-1-en-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]non-8-enyl]-6-ethyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[8-[[2-[2-[(4S)-2-(cyclopropylsulfanylamino)-4-methylundec-1-en-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]non-8-enyl]-6-ethyl-2H-isoquinolin-1-one
PubChem CID143668524
Molecular FormulaC41H64N4O2S
Molecular Weight677.06 g/mol
Exact Mass676.47
IUPAC Name7-[8-[[2-[2-[(4S)-2-(cyclopropylsulfanylamino)-4-methylundec-1-en-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]non-8-enyl]-6-ethyl-2H-isoquinolin-1-one
SMILESC=C(CCCCCCCc1cc2c(=O)[nH]ccc2cc1CC)NCC(=O)N1CCCC1C(C(=C)NSC1CC1)[C@@H](C)CCCCCCC
InChIInChI=1S/C41H64N4O2S/c1-6-8-9-11-14-18-30(3)40(32(5)44-48-36-22-23-36)38-21-17-26-45(38)39(46)29-43-31(4)19-15-12-10-13-16-20-34-28-37-35(27-33(34)7-2)24-25-42-41(37)47/h24-25,27-28,30,36,38,40,43-44H,4-23,26,29H2,1-3H3,(H,42,47)/t30-,38?,40?/m0/s1
InChIKeyMIDWAYCPJNVPPD-QWLZEQIMSA-N
XLogP9.59
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.06
LogP ≤ 59.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[8-[[2-[2-[(4S)-2-(cyclopropylsulfanylamino)-4-methylundec-1-en-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]non-8-enyl]-6-ethyl-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclohexane;N-[(3S)-1-(cyclopropylsulfanylamino)-3-methyl-1-oxopent-4-en-2-yl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide;7-(5-methoxyhexyl)-2H-isoquinolin-1-one
CID 143403873
2-(hex-1-en-2-ylamino)-1-[2-[hydroxy-[[(Z)-2-hydroxy-3-sulfanylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]ethanone
CID 143382233
1-[2-(1-hydroxyethyl)piperidin-1-yl]octadecan-1-one
CID 174408643
6-(4-aminocyclohexyl)oxy-7-butyl-2H-isoquinolin-1-one
CID 58468153
4-[6-[[2-[2-[[1-(cyclopropylsulfanylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid;ethane
CID 143668642
methyl (2S)-1-[2-[[2-(decanoylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 22294726
(2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 175706142
3-hydroxy-4-octadecyl-1H-pyridin-2-one
CID 151285880
3-nonyl-1H-pyridin-2-one
CID 91411158
1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)hexan-1-one
CID 102679446
N-decan-2-yl-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 166843631
N-[(5R)-8-[(4-ethyl-3-hexylphenyl)methyl]-5,9-dimethyl-3-propan-2-yldec-1-en-2-yl]cyclohexanamine
CID 143289330

Frequently Asked Questions

What is the IUPAC name of 7-[8-[[2-[2-[(4S)-2-(cyclopropylsulfanylamino)-4-methylundec-1-en-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]non-8-enyl]-6-ethyl-2H-isoquinolin-1-one?
The IUPAC name of 7-[8-[[2-[2-[(4S)-2-(cyclopropylsulfanylamino)-4-methylundec-1-en-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]non-8-enyl]-6-ethyl-2H-isoquinolin-1-one (CID 143668524) is 7-[8-[[2-[2-[(4S)-2-(cyclopropylsulfanylamino)-4-methylundec-1-en-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]non-8-enyl]-6-ethyl-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[8-[[2-[2-[(4S)-2-(cyclopropylsulfanylamino)-4-methylundec-1-en-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]non-8-enyl]-6-ethyl-2H-isoquinolin-1-one?
The canonical SMILES for 7-[8-[[2-[2-[(4S)-2-(cyclopropylsulfanylamino)-4-methylundec-1-en-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]non-8-enyl]-6-ethyl-2H-isoquinolin-1-one is C=C(CCCCCCCc1cc2c(=O)[nH]ccc2cc1CC)NCC(=O)N1CCCC1C(C(=C)NSC1CC1)[C@@H](C)CCCCCCC.
What is the InChIKey of 7-[8-[[2-[2-[(4S)-2-(cyclopropylsulfanylamino)-4-methylundec-1-en-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]non-8-enyl]-6-ethyl-2H-isoquinolin-1-one?
The InChIKey is MIDWAYCPJNVPPD-QWLZEQIMSA-N. The full InChI is InChI=1S/C41H64N4O2S/c1-6-8-9-11-14-18-30(3)40(32(5)44-48-36-22-23-36)38-21-17-26-45(38)39(46)29-43-31(4)19-15-12-10-13-16-20-34-28-37-35(27-33(34)7-2)24-25-42-41(37)47/h24-25,27-28,30,36,38,40,43-44H,4-23,26,29H2,1-3H3,(H,42,47)/t30-,38?,40?/m0/s1.
What are the key properties of 7-[8-[[2-[2-[(4S)-2-(cyclopropylsulfanylamino)-4-methylundec-1-en-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]non-8-enyl]-6-ethyl-2H-isoquinolin-1-one?
7-[8-[[2-[2-[(4S)-2-(cyclopropylsulfanylamino)-4-methylundec-1-en-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]non-8-enyl]-6-ethyl-2H-isoquinolin-1-one has a molecular weight of 677.06 g/mol, XLogP of 9.59, 24 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-[[2-[2-[(4S)-2-(cyclopropylsulfanylamino)-4-methylundec-1-en-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]non-8-enyl]-6-ethyl-2H-isoquinolin-1-one is sourced from PubChem (CID 143668524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).