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

C28H32ClN5O3 — CID 163277831

IUPACtrans-(1S,2S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclobutane-1-carboxamide
SMILESC[C@@]1(N2CCN(c3cc4cc(NC(=O)[C@H]5CC[C@@H]5c5ccccn5)ncc4cc3Cl)CC2)COC[C@@H]1O
InChIInChI=1S/C28H32ClN5O3/c1-28(17-37-16-25(28)35)34-10-8-33(9-11-34)24-13-18-14-26(31-15-19(18)12-22(24)29)32-27(36)21-6-5-20(21)23-4-2-3-7-30-23/h2-4,7,12-15,20-21,25,35H,5-6,8-11,16-17H2,1H3,(H,31,32,36)/t20-,21-,25-,28+/m0/s1
InChIKeyYOPMSLHFTNVHDK-QZBIDKIJSA-N
MW522.05 g/mol
LogP3.69
Rot. Bonds5

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

trans-(1S,2S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclobutane-1-carboxamide (PubChem CID 163277831) has the molecular formula C28H32ClN5O3 and a molecular weight of 522.05 g/mol. Its IUPAC name is trans-(1S,2S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclobutane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclobutane-1-carboxamide
PubChem CID163277831
Molecular FormulaC28H32ClN5O3
Molecular Weight522.05 g/mol
Exact Mass521.22
IUPAC Nametrans-(1S,2S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclobutane-1-carboxamide
SMILESC[C@@]1(N2CCN(c3cc4cc(NC(=O)[C@H]5CC[C@@H]5c5ccccn5)ncc4cc3Cl)CC2)COC[C@@H]1O
InChIInChI=1S/C28H32ClN5O3/c1-28(17-37-16-25(28)35)34-10-8-33(9-11-34)24-13-18-14-26(31-15-19(18)12-22(24)29)32-27(36)21-6-5-20(21)23-4-2-3-7-30-23/h2-4,7,12-15,20-21,25,35H,5-6,8-11,16-17H2,1H3,(H,31,32,36)/t20-,21-,25-,28+/m0/s1
InChIKeyYOPMSLHFTNVHDK-QZBIDKIJSA-N
XLogP3.69
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.05
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclobutane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclobutane-1-carboxamide (CID 163277831) is trans-(1S,2S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclobutane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclobutane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclobutane-1-carboxamide is C[C@@]1(N2CCN(c3cc4cc(NC(=O)[C@H]5CC[C@@H]5c5ccccn5)ncc4cc3Cl)CC2)COC[C@@H]1O.
What is the InChIKey of trans-(1S,2S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclobutane-1-carboxamide?
The InChIKey is YOPMSLHFTNVHDK-QZBIDKIJSA-N. The full InChI is InChI=1S/C28H32ClN5O3/c1-28(17-37-16-25(28)35)34-10-8-33(9-11-34)24-13-18-14-26(31-15-19(18)12-22(24)29)32-27(36)21-6-5-20(21)23-4-2-3-7-30-23/h2-4,7,12-15,20-21,25,35H,5-6,8-11,16-17H2,1H3,(H,31,32,36)/t20-,21-,25-,28+/m0/s1.
What are the key properties of trans-(1S,2S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclobutane-1-carboxamide?
trans-(1S,2S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclobutane-1-carboxamide has a molecular weight of 522.05 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclobutane-1-carboxamide is sourced from PubChem (CID 163277831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).