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

C29H39ClN4O4 — CID 163277913

IUPACcis-(1S,3S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-dimethyl-3-[(2R)-oxan-2-yl]cyclopropane-1-carboxamide
SMILESCC1(C)[C@@H]([C@H]2CCCCO2)[C@@H]1C(=O)Nc1cc2cc(N3CCN([C@@]4(C)COC[C@H]4O)CC3)c(Cl)cc2cn1
InChIInChI=1S/C29H39ClN4O4/c1-28(2)25(22-6-4-5-11-38-22)26(28)27(36)32-24-14-18-13-21(20(30)12-19(18)15-31-24)33-7-9-34(10-8-33)29(3)17-37-16-23(29)35/h12-15,22-23,25-26,35H,4-11,16-17H2,1-3H3,(H,31,32,36)/t22-,23-,25+,26-,29+/m1/s1
InChIKeyFETIZMBEYLZCBW-SBXNYFRBSA-N
MW543.11 g/mol
LogP3.94
Rot. Bonds5

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

cis-(1S,3S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-dimethyl-3-[(2R)-oxan-2-yl]cyclopropane-1-carboxamide (PubChem CID 163277913) has the molecular formula C29H39ClN4O4 and a molecular weight of 543.11 g/mol. Its IUPAC name is cis-(1S,3S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-dimethyl-3-[(2R)-oxan-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-dimethyl-3-[(2R)-oxan-2-yl]cyclopropane-1-carboxamide
PubChem CID163277913
Molecular FormulaC29H39ClN4O4
Molecular Weight543.11 g/mol
Exact Mass542.27
IUPAC Namecis-(1S,3S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-dimethyl-3-[(2R)-oxan-2-yl]cyclopropane-1-carboxamide
SMILESCC1(C)[C@@H]([C@H]2CCCCO2)[C@@H]1C(=O)Nc1cc2cc(N3CCN([C@@]4(C)COC[C@H]4O)CC3)c(Cl)cc2cn1
InChIInChI=1S/C29H39ClN4O4/c1-28(2)25(22-6-4-5-11-38-22)26(28)27(36)32-24-14-18-13-21(20(30)12-19(18)15-31-24)33-7-9-34(10-8-33)29(3)17-37-16-23(29)35/h12-15,22-23,25-26,35H,4-11,16-17H2,1-3H3,(H,31,32,36)/t22-,23-,25+,26-,29+/m1/s1
InChIKeyFETIZMBEYLZCBW-SBXNYFRBSA-N
XLogP3.94
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.11
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-dimethyl-3-[(2R)-oxan-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,3S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-dimethyl-3-[(2R)-oxan-2-yl]cyclopropane-1-carboxamide (CID 163277913) is cis-(1S,3S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-dimethyl-3-[(2R)-oxan-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,3S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-dimethyl-3-[(2R)-oxan-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,3S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-dimethyl-3-[(2R)-oxan-2-yl]cyclopropane-1-carboxamide is CC1(C)[C@@H]([C@H]2CCCCO2)[C@@H]1C(=O)Nc1cc2cc(N3CCN([C@@]4(C)COC[C@H]4O)CC3)c(Cl)cc2cn1.
What is the InChIKey of cis-(1S,3S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-dimethyl-3-[(2R)-oxan-2-yl]cyclopropane-1-carboxamide?
The InChIKey is FETIZMBEYLZCBW-SBXNYFRBSA-N. The full InChI is InChI=1S/C29H39ClN4O4/c1-28(2)25(22-6-4-5-11-38-22)26(28)27(36)32-24-14-18-13-21(20(30)12-19(18)15-31-24)33-7-9-34(10-8-33)29(3)17-37-16-23(29)35/h12-15,22-23,25-26,35H,4-11,16-17H2,1-3H3,(H,31,32,36)/t22-,23-,25+,26-,29+/m1/s1.
What are the key properties of cis-(1S,3S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-dimethyl-3-[(2R)-oxan-2-yl]cyclopropane-1-carboxamide?
cis-(1S,3S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-dimethyl-3-[(2R)-oxan-2-yl]cyclopropane-1-carboxamide has a molecular weight of 543.11 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-dimethyl-3-[(2R)-oxan-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 163277913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).