(1R)-2-[(1S)-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-8-(pyridazin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide

C28H34ClN5O4 — CID 175598425

IUPAC(1R)-2-[(1S)-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-8-(pyridazin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)[C@@H]1CCCCC1C(=O)N1CCc2c(Cl)ccc(OCc3cccnn3)c2[C@H]1CN1CCCC1=O
InChIInChI=1S/C28H34ClN5O4/c1-30-27(36)19-7-2-3-8-20(19)28(37)34-15-12-21-22(29)10-11-24(38-17-18-6-4-13-31-32-18)26(21)23(34)16-33-14-5-9-25(33)35/h4,6,10-11,13,19-20,23H,2-3,5,7-9,12,14-17H2,1H3,(H,30,36)/t19-,20?,23-/m1/s1
InChIKeyAMYFYSKARNKDTB-GGFVOEBESA-N
MW540.06 g/mol
LogP3.31
Rot. Bonds7

About (1R)-2-[(1S)-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-8-(pyridazin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide

(1R)-2-[(1S)-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-8-(pyridazin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 175598425) has the molecular formula C28H34ClN5O4 and a molecular weight of 540.06 g/mol. Its IUPAC name is (1R)-2-[(1S)-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-8-(pyridazin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R)-2-[(1S)-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-8-(pyridazin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide
PubChem CID175598425
Molecular FormulaC28H34ClN5O4
Molecular Weight540.06 g/mol
Exact Mass539.23
IUPAC Name(1R)-2-[(1S)-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-8-(pyridazin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)[C@@H]1CCCCC1C(=O)N1CCc2c(Cl)ccc(OCc3cccnn3)c2[C@H]1CN1CCCC1=O
InChIInChI=1S/C28H34ClN5O4/c1-30-27(36)19-7-2-3-8-20(19)28(37)34-15-12-21-22(29)10-11-24(38-17-18-6-4-13-31-32-18)26(21)23(34)16-33-14-5-9-25(33)35/h4,6,10-11,13,19-20,23H,2-3,5,7-9,12,14-17H2,1H3,(H,30,36)/t19-,20?,23-/m1/s1
InChIKeyAMYFYSKARNKDTB-GGFVOEBESA-N
XLogP3.31
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.06
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R)-2-[(1S)-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-8-(pyridazin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide 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

cis-(1S,2R)-2-[(1S)-5-chloro-8-([1,2]oxazolo[5,4-b]pyridin-3-ylmethoxy)-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide
CID 166492754
2-[(1S)-5-chloro-8-(imidazo[1,2-a]pyrimidin-2-ylmethoxy)-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 175598523
cis-(1S,2R)-2-[(1S)-5-bromo-1-[(2-oxopyrrolidin-1-yl)methyl]-8-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide
CID 166492676
2-[8-[[2,5-bis(difluoromethyl)triazol-4-yl]methoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 170245767
1-[[(1S)-5-chloro-8-[[5-(2-methoxyethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
CID 175927918
1-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1R,2S)-2-ethylcyclopentanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
CID 175927802
(1R)-2-[(1S)-5-chloro-8-[(1-methyltriazol-4-yl)methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
CID 175598761
1-[[(1S)-5-chloro-2-(cyclopentanecarbonyl)-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
CID 175927858
2-[5-chloro-8-(imidazo[1,2-a]pyrimidin-2-ylmethoxy)-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 170100009
(1R)-2-[(1S)-5-chloro-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 175598614
2-[(1S)-5-chloro-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 175598610
2-[5-chloro-8-[(5-methyl-1,2-thiazol-3-yl)methoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 170099959

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(1S)-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-8-(pyridazin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of (1R)-2-[(1S)-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-8-(pyridazin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide (CID 175598425) is (1R)-2-[(1S)-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-8-(pyridazin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for (1R)-2-[(1S)-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-8-(pyridazin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for (1R)-2-[(1S)-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-8-(pyridazin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide is CNC(=O)[C@@H]1CCCCC1C(=O)N1CCc2c(Cl)ccc(OCc3cccnn3)c2[C@H]1CN1CCCC1=O.
What is the InChIKey of (1R)-2-[(1S)-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-8-(pyridazin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is AMYFYSKARNKDTB-GGFVOEBESA-N. The full InChI is InChI=1S/C28H34ClN5O4/c1-30-27(36)19-7-2-3-8-20(19)28(37)34-15-12-21-22(29)10-11-24(38-17-18-6-4-13-31-32-18)26(21)23(34)16-33-14-5-9-25(33)35/h4,6,10-11,13,19-20,23H,2-3,5,7-9,12,14-17H2,1H3,(H,30,36)/t19-,20?,23-/m1/s1.
What are the key properties of (1R)-2-[(1S)-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-8-(pyridazin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide?
(1R)-2-[(1S)-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-8-(pyridazin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 540.06 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(1S)-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-8-(pyridazin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 175598425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).