5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1S,3R,4S,6R)-4-methylbicyclo[4.1.0]heptane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one

C30H36ClF2N5O3 — CID 175927885

IUPAC5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1S,3R,4S,6R)-4-methylbicyclo[4.1.0]heptane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one
SMILESC[C@H]1C[C@H]2C[C@H]2C[C@H]1C(=O)N1CCc2c(Cl)ccc(OCc3nnn(C)c3C(F)F)c2[C@H]1CN1CC2(CC2)CC1=O
InChIInChI=1S/C30H36ClF2N5O3/c1-16-9-17-10-18(17)11-20(16)29(40)38-8-5-19-21(31)3-4-24(41-14-22-27(28(32)33)36(2)35-34-22)26(19)23(38)13-37-15-30(6-7-30)12-25(37)39/h3-4,16-18,20,23,28H,5-15H2,1-2H3/t16-,17-,18-,20+,23+/m0/s1
InChIKeyBKSCLMXUZLAKSS-WFZYTRFKSA-N
MW588.10 g/mol
LogP5.11
Rot. Bonds7

About 5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1S,3R,4S,6R)-4-methylbicyclo[4.1.0]heptane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one

5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1S,3R,4S,6R)-4-methylbicyclo[4.1.0]heptane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one (PubChem CID 175927885) has the molecular formula C30H36ClF2N5O3 and a molecular weight of 588.10 g/mol. Its IUPAC name is 5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1S,3R,4S,6R)-4-methylbicyclo[4.1.0]heptane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one.

Molecular Properties

Compound Name5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1S,3R,4S,6R)-4-methylbicyclo[4.1.0]heptane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one
PubChem CID175927885
Molecular FormulaC30H36ClF2N5O3
Molecular Weight588.10 g/mol
Exact Mass587.25
IUPAC Name5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1S,3R,4S,6R)-4-methylbicyclo[4.1.0]heptane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one
SMILESC[C@H]1C[C@H]2C[C@H]2C[C@H]1C(=O)N1CCc2c(Cl)ccc(OCc3nnn(C)c3C(F)F)c2[C@H]1CN1CC2(CC2)CC1=O
InChIInChI=1S/C30H36ClF2N5O3/c1-16-9-17-10-18(17)11-20(16)29(40)38-8-5-19-21(31)3-4-24(41-14-22-27(28(32)33)36(2)35-34-22)26(19)23(38)13-37-15-30(6-7-30)12-25(37)39/h3-4,16-18,20,23,28H,5-15H2,1-2H3/t16-,17-,18-,20+,23+/m0/s1
InChIKeyBKSCLMXUZLAKSS-WFZYTRFKSA-N
XLogP5.11
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.10
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1S,3R,4S,6R)-4-methylbicyclo[4.1.0]heptane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one with MolForge

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Launch Full Analysis

Related Compounds

cis-(1S,2R)-2-[(1S)-5-chloro-7-fluoro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-8-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
CID 153569590
3-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 149643587
2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-difluorocyclopentane-1-carboxylic acid
CID 149783763
cis-(1S,2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-ethyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 150507646
cis-(1S,2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-ethyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
CID 150574088
cis-(1S,2R)-1-methyl-2-[(1S)-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 150802381
cis-(1S,2R)-2-[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 151021928
(2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 151494139
cis-(1S,2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 151667850
tert-butyl (1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[[(2R)-2-methyl-5-oxopyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 151924340
cis-(1S,2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
CID 152006515
(1S,2R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylic acid
CID 152370519

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1S,3R,4S,6R)-4-methylbicyclo[4.1.0]heptane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one?
The IUPAC name of 5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1S,3R,4S,6R)-4-methylbicyclo[4.1.0]heptane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one (CID 175927885) is 5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1S,3R,4S,6R)-4-methylbicyclo[4.1.0]heptane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one.
What is the SMILES notation for 5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1S,3R,4S,6R)-4-methylbicyclo[4.1.0]heptane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one?
The canonical SMILES for 5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1S,3R,4S,6R)-4-methylbicyclo[4.1.0]heptane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one is C[C@H]1C[C@H]2C[C@H]2C[C@H]1C(=O)N1CCc2c(Cl)ccc(OCc3nnn(C)c3C(F)F)c2[C@H]1CN1CC2(CC2)CC1=O.
What is the InChIKey of 5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1S,3R,4S,6R)-4-methylbicyclo[4.1.0]heptane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one?
The InChIKey is BKSCLMXUZLAKSS-WFZYTRFKSA-N. The full InChI is InChI=1S/C30H36ClF2N5O3/c1-16-9-17-10-18(17)11-20(16)29(40)38-8-5-19-21(31)3-4-24(41-14-22-27(28(32)33)36(2)35-34-22)26(19)23(38)13-37-15-30(6-7-30)12-25(37)39/h3-4,16-18,20,23,28H,5-15H2,1-2H3/t16-,17-,18-,20+,23+/m0/s1.
What are the key properties of 5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1S,3R,4S,6R)-4-methylbicyclo[4.1.0]heptane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one?
5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1S,3R,4S,6R)-4-methylbicyclo[4.1.0]heptane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one has a molecular weight of 588.10 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1S,3R,4S,6R)-4-methylbicyclo[4.1.0]heptane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one is sourced from PubChem (CID 175927885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).