(3S)-4-[3-(5-cyclohexyl-1H-indazol-3-yl)-1-piperidin-4-yloxyisoquinolin-7-yl]-3-methylmorpholine

C32H39N5O2 — CID 178036594

IUPAC(3S)-4-[3-(5-cyclohexyl-1H-indazol-3-yl)-1-piperidin-4-yloxyisoquinolin-7-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1ccc2cc(-c3n[nH]c4ccc(C5CCCCC5)cc34)nc(OC3CCNCC3)c2c1
InChIInChI=1S/C32H39N5O2/c1-21-20-38-16-15-37(21)25-9-7-24-18-30(34-32(27(24)19-25)39-26-11-13-33-14-12-26)31-28-17-23(8-10-29(28)35-36-31)22-5-3-2-4-6-22/h7-10,17-19,21-22,26,33H,2-6,11-16,20H2,1H3,(H,35,36)/t21-/m0/s1
InChIKeyTXEHOAFZPJFLFU-NRFANRHFSA-N
MW525.70 g/mol
LogP6.18
Rot. Bonds5

About (3S)-4-[3-(5-cyclohexyl-1H-indazol-3-yl)-1-piperidin-4-yloxyisoquinolin-7-yl]-3-methylmorpholine

(3S)-4-[3-(5-cyclohexyl-1H-indazol-3-yl)-1-piperidin-4-yloxyisoquinolin-7-yl]-3-methylmorpholine (PubChem CID 178036594) has the molecular formula C32H39N5O2 and a molecular weight of 525.70 g/mol. Its IUPAC name is (3S)-4-[3-(5-cyclohexyl-1H-indazol-3-yl)-1-piperidin-4-yloxyisoquinolin-7-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-[3-(5-cyclohexyl-1H-indazol-3-yl)-1-piperidin-4-yloxyisoquinolin-7-yl]-3-methylmorpholine
PubChem CID178036594
Molecular FormulaC32H39N5O2
Molecular Weight525.70 g/mol
Exact Mass525.31
IUPAC Name(3S)-4-[3-(5-cyclohexyl-1H-indazol-3-yl)-1-piperidin-4-yloxyisoquinolin-7-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1ccc2cc(-c3n[nH]c4ccc(C5CCCCC5)cc34)nc(OC3CCNCC3)c2c1
InChIInChI=1S/C32H39N5O2/c1-21-20-38-16-15-37(21)25-9-7-24-18-30(34-32(27(24)19-25)39-26-11-13-33-14-12-26)31-28-17-23(8-10-29(28)35-36-31)22-5-3-2-4-6-22/h7-10,17-19,21-22,26,33H,2-6,11-16,20H2,1H3,(H,35,36)/t21-/m0/s1
InChIKeyTXEHOAFZPJFLFU-NRFANRHFSA-N
XLogP6.18
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.70
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[3-(5-cyclohexyl-1H-indazol-3-yl)-1-piperidin-4-yloxyisoquinolin-7-yl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[3-(5-cyclohexyl-1H-indazol-3-yl)-1-piperidin-4-yloxyisoquinolin-7-yl]-3-methylmorpholine (CID 178036594) is (3S)-4-[3-(5-cyclohexyl-1H-indazol-3-yl)-1-piperidin-4-yloxyisoquinolin-7-yl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[3-(5-cyclohexyl-1H-indazol-3-yl)-1-piperidin-4-yloxyisoquinolin-7-yl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[3-(5-cyclohexyl-1H-indazol-3-yl)-1-piperidin-4-yloxyisoquinolin-7-yl]-3-methylmorpholine is C[C@H]1COCCN1c1ccc2cc(-c3n[nH]c4ccc(C5CCCCC5)cc34)nc(OC3CCNCC3)c2c1.
What is the InChIKey of (3S)-4-[3-(5-cyclohexyl-1H-indazol-3-yl)-1-piperidin-4-yloxyisoquinolin-7-yl]-3-methylmorpholine?
The InChIKey is TXEHOAFZPJFLFU-NRFANRHFSA-N. The full InChI is InChI=1S/C32H39N5O2/c1-21-20-38-16-15-37(21)25-9-7-24-18-30(34-32(27(24)19-25)39-26-11-13-33-14-12-26)31-28-17-23(8-10-29(28)35-36-31)22-5-3-2-4-6-22/h7-10,17-19,21-22,26,33H,2-6,11-16,20H2,1H3,(H,35,36)/t21-/m0/s1.
What are the key properties of (3S)-4-[3-(5-cyclohexyl-1H-indazol-3-yl)-1-piperidin-4-yloxyisoquinolin-7-yl]-3-methylmorpholine?
(3S)-4-[3-(5-cyclohexyl-1H-indazol-3-yl)-1-piperidin-4-yloxyisoquinolin-7-yl]-3-methylmorpholine has a molecular weight of 525.70 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[3-(5-cyclohexyl-1H-indazol-3-yl)-1-piperidin-4-yloxyisoquinolin-7-yl]-3-methylmorpholine is sourced from PubChem (CID 178036594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).