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

C26H35ClN4O4 — CID 164514552

IUPACtrans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-methoxypropan-2-yl)cyclopropane-1-carboxamide
SMILESCOC(C)(C)[C@@H]1C[C@H]1C(=O)Nc1cc2cc(N3CCN([C@]4(C)COC[C@@H]4O)CC3)c(Cl)cc2cn1
InChIInChI=1S/C26H35ClN4O4/c1-25(2,34-4)19-12-18(19)24(33)29-23-11-16-10-21(20(27)9-17(16)13-28-23)30-5-7-31(8-6-30)26(3)15-35-14-22(26)32/h9-11,13,18-19,22,32H,5-8,12,14-15H2,1-4H3,(H,28,29,33)/t18-,19-,22+,26-/m1/s1
InChIKeyOKONTWZQHIXXRY-KZWBRBHTSA-N
MW503.04 g/mol
LogP3.16
Rot. Bonds6

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

trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-methoxypropan-2-yl)cyclopropane-1-carboxamide (PubChem CID 164514552) has the molecular formula C26H35ClN4O4 and a molecular weight of 503.04 g/mol. Its IUPAC name is trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-methoxypropan-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-methoxypropan-2-yl)cyclopropane-1-carboxamide
PubChem CID164514552
Molecular FormulaC26H35ClN4O4
Molecular Weight503.04 g/mol
Exact Mass502.23
IUPAC Nametrans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-methoxypropan-2-yl)cyclopropane-1-carboxamide
SMILESCOC(C)(C)[C@@H]1C[C@H]1C(=O)Nc1cc2cc(N3CCN([C@]4(C)COC[C@@H]4O)CC3)c(Cl)cc2cn1
InChIInChI=1S/C26H35ClN4O4/c1-25(2,34-4)19-12-18(19)24(33)29-23-11-16-10-21(20(27)9-17(16)13-28-23)30-5-7-31(8-6-30)26(3)15-35-14-22(26)32/h9-11,13,18-19,22,32H,5-8,12,14-15H2,1-4H3,(H,28,29,33)/t18-,19-,22+,26-/m1/s1
InChIKeyOKONTWZQHIXXRY-KZWBRBHTSA-N
XLogP3.16
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.04
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-methoxypropan-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-methoxypropan-2-yl)cyclopropane-1-carboxamide (CID 164514552) is trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-methoxypropan-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-methoxypropan-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-methoxypropan-2-yl)cyclopropane-1-carboxamide is COC(C)(C)[C@@H]1C[C@H]1C(=O)Nc1cc2cc(N3CCN([C@]4(C)COC[C@@H]4O)CC3)c(Cl)cc2cn1.
What is the InChIKey of trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-methoxypropan-2-yl)cyclopropane-1-carboxamide?
The InChIKey is OKONTWZQHIXXRY-KZWBRBHTSA-N. The full InChI is InChI=1S/C26H35ClN4O4/c1-25(2,34-4)19-12-18(19)24(33)29-23-11-16-10-21(20(27)9-17(16)13-28-23)30-5-7-31(8-6-30)26(3)15-35-14-22(26)32/h9-11,13,18-19,22,32H,5-8,12,14-15H2,1-4H3,(H,28,29,33)/t18-,19-,22+,26-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-methoxypropan-2-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-methoxypropan-2-yl)cyclopropane-1-carboxamide has a molecular weight of 503.04 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-methoxypropan-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 164514552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).