trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide

C28H36ClN3O4 — CID 172536331

IUPACtrans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide
SMILESC[C@]1(N2CCC(c3cc4cc(NC(=O)[C@@H]5C[C@@H]5C5CCOCC5)ncc4cc3Cl)CC2)COC[C@H]1O
InChIInChI=1S/C28H36ClN3O4/c1-28(16-36-15-25(28)33)32-6-2-17(3-7-32)22-10-19-12-26(30-14-20(19)11-24(22)29)31-27(34)23-13-21(23)18-4-8-35-9-5-18/h10-12,14,17-18,21,23,25,33H,2-9,13,15-16H2,1H3,(H,30,31,34)/t21-,23-,25-,28+/m1/s1
InChIKeyVGROXCLTFITVRA-FNIBFVHZSA-N
MW514.07 g/mol
LogP4.22
Rot. Bonds5

About trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide (PubChem CID 172536331) has the molecular formula C28H36ClN3O4 and a molecular weight of 514.07 g/mol. Its IUPAC name is trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide
PubChem CID172536331
Molecular FormulaC28H36ClN3O4
Molecular Weight514.07 g/mol
Exact Mass513.24
IUPAC Nametrans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide
SMILESC[C@]1(N2CCC(c3cc4cc(NC(=O)[C@@H]5C[C@@H]5C5CCOCC5)ncc4cc3Cl)CC2)COC[C@H]1O
InChIInChI=1S/C28H36ClN3O4/c1-28(16-36-15-25(28)33)32-6-2-17(3-7-32)22-10-19-12-26(30-14-20(19)11-24(22)29)31-27(34)23-13-21(23)18-4-8-35-9-5-18/h10-12,14,17-18,21,23,25,33H,2-9,13,15-16H2,1H3,(H,30,31,34)/t21-,23-,25-,28+/m1/s1
InChIKeyVGROXCLTFITVRA-FNIBFVHZSA-N
XLogP4.22
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.07
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide (CID 172536331) is trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide is C[C@]1(N2CCC(c3cc4cc(NC(=O)[C@@H]5C[C@@H]5C5CCOCC5)ncc4cc3Cl)CC2)COC[C@H]1O.
What is the InChIKey of trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide?
The InChIKey is VGROXCLTFITVRA-FNIBFVHZSA-N. The full InChI is InChI=1S/C28H36ClN3O4/c1-28(16-36-15-25(28)33)32-6-2-17(3-7-32)22-10-19-12-26(30-14-20(19)11-24(22)29)31-27(34)23-13-21(23)18-4-8-35-9-5-18/h10-12,14,17-18,21,23,25,33H,2-9,13,15-16H2,1H3,(H,30,31,34)/t21-,23-,25-,28+/m1/s1.
What are the key properties of trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide has a molecular weight of 514.07 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 172536331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).