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

C28H36N6O2 — CID 164514537

IUPACtrans-(1R,2R)-2-methyl-N-[7-methyl-6-[4-(3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1cc2cnc(NC(=O)[C@H]3C(c4cnn(C)c4)[C@H]3C)cc2cc1N1CCN(C2(C)CCOC2)CC1
InChIInChI=1S/C28H36N6O2/c1-18-11-21-14-29-24(31-27(35)26-19(2)25(26)22-15-30-32(4)16-22)13-20(21)12-23(18)33-6-8-34(9-7-33)28(3)5-10-36-17-28/h11-16,19,25-26H,5-10,17H2,1-4H3,(H,29,31,35)/t19-,25?,26-,28?/m1/s1
InChIKeyZJAQKHRDZGVHQT-WHDOSPGLSA-N
MW488.64 g/mol
LogP3.57
Rot. Bonds5

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

trans-(1R,2R)-2-methyl-N-[7-methyl-6-[4-(3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 164514537) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is trans-(1R,2R)-2-methyl-N-[7-methyl-6-[4-(3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-methyl-N-[7-methyl-6-[4-(3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID164514537
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC Nametrans-(1R,2R)-2-methyl-N-[7-methyl-6-[4-(3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1cc2cnc(NC(=O)[C@H]3C(c4cnn(C)c4)[C@H]3C)cc2cc1N1CCN(C2(C)CCOC2)CC1
InChIInChI=1S/C28H36N6O2/c1-18-11-21-14-29-24(31-27(35)26-19(2)25(26)22-15-30-32(4)16-22)13-20(21)12-23(18)33-6-8-34(9-7-33)28(3)5-10-36-17-28/h11-16,19,25-26H,5-10,17H2,1-4H3,(H,29,31,35)/t19-,25?,26-,28?/m1/s1
InChIKeyZJAQKHRDZGVHQT-WHDOSPGLSA-N
XLogP3.57
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-methyl-N-[7-methyl-6-[4-(3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-methyl-N-[7-methyl-6-[4-(3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 164514537) is trans-(1R,2R)-2-methyl-N-[7-methyl-6-[4-(3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-methyl-N-[7-methyl-6-[4-(3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-methyl-N-[7-methyl-6-[4-(3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cc1cc2cnc(NC(=O)[C@H]3C(c4cnn(C)c4)[C@H]3C)cc2cc1N1CCN(C2(C)CCOC2)CC1.
What is the InChIKey of trans-(1R,2R)-2-methyl-N-[7-methyl-6-[4-(3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is ZJAQKHRDZGVHQT-WHDOSPGLSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-18-11-21-14-29-24(31-27(35)26-19(2)25(26)22-15-30-32(4)16-22)13-20(21)12-23(18)33-6-8-34(9-7-33)28(3)5-10-36-17-28/h11-16,19,25-26H,5-10,17H2,1-4H3,(H,29,31,35)/t19-,25?,26-,28?/m1/s1.
What are the key properties of trans-(1R,2R)-2-methyl-N-[7-methyl-6-[4-(3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-2-methyl-N-[7-methyl-6-[4-(3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 488.64 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-methyl-N-[7-methyl-6-[4-(3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 164514537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).