(1R,2S,3R)-N-[7-chloro-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C27H33ClN6O2 — CID 172721257

IUPAC(1R,2S,3R)-N-[7-chloro-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESC[C@@H]1[C@@H](C(=O)Nc2cc3cc(N4CCN([C@]5(C)CCOC5)CC4)c(Cl)cc3cn2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C27H33ClN6O2/c1-17-24(20-14-30-32(3)15-20)25(17)26(35)31-23-12-18-11-22(21(28)10-19(18)13-29-23)33-5-7-34(8-6-33)27(2)4-9-36-16-27/h10-15,17,24-25H,4-9,16H2,1-3H3,(H,29,31,35)/t17-,24-,25+,27+/m0/s1
InChIKeyGNTXUXZTOTXSAK-QKSQJBIDSA-N
MW509.05 g/mol
LogP3.91
Rot. Bonds5

About (1R,2S,3R)-N-[7-chloro-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

(1R,2S,3R)-N-[7-chloro-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 172721257) has the molecular formula C27H33ClN6O2 and a molecular weight of 509.05 g/mol. Its IUPAC name is (1R,2S,3R)-N-[7-chloro-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R,2S,3R)-N-[7-chloro-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID172721257
Molecular FormulaC27H33ClN6O2
Molecular Weight509.05 g/mol
Exact Mass508.24
IUPAC Name(1R,2S,3R)-N-[7-chloro-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESC[C@@H]1[C@@H](C(=O)Nc2cc3cc(N4CCN([C@]5(C)CCOC5)CC4)c(Cl)cc3cn2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C27H33ClN6O2/c1-17-24(20-14-30-32(3)15-20)25(17)26(35)31-23-12-18-11-22(21(28)10-19(18)13-29-23)33-5-7-34(8-6-33)27(2)4-9-36-16-27/h10-15,17,24-25H,4-9,16H2,1-3H3,(H,29,31,35)/t17-,24-,25+,27+/m0/s1
InChIKeyGNTXUXZTOTXSAK-QKSQJBIDSA-N
XLogP3.91
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.05
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-N-[7-chloro-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of (1R,2S,3R)-N-[7-chloro-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 172721257) is (1R,2S,3R)-N-[7-chloro-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for (1R,2S,3R)-N-[7-chloro-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for (1R,2S,3R)-N-[7-chloro-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is C[C@@H]1[C@@H](C(=O)Nc2cc3cc(N4CCN([C@]5(C)CCOC5)CC4)c(Cl)cc3cn2)[C@@H]1c1cnn(C)c1.
What is the InChIKey of (1R,2S,3R)-N-[7-chloro-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is GNTXUXZTOTXSAK-QKSQJBIDSA-N. The full InChI is InChI=1S/C27H33ClN6O2/c1-17-24(20-14-30-32(3)15-20)25(17)26(35)31-23-12-18-11-22(21(28)10-19(18)13-29-23)33-5-7-34(8-6-33)27(2)4-9-36-16-27/h10-15,17,24-25H,4-9,16H2,1-3H3,(H,29,31,35)/t17-,24-,25+,27+/m0/s1.
What are the key properties of (1R,2S,3R)-N-[7-chloro-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
(1R,2S,3R)-N-[7-chloro-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 509.05 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-N-[7-chloro-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 172721257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).