9-[3-[4-(2-cyclohexyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]propyl]-N-ethylxanthene-9-carboxamide

C38H46N4O3 — CID 22180416

IUPAC9-[3-[4-(2-cyclohexyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]propyl]-N-ethylxanthene-9-carboxamide
SMILESCCNC(=O)C1(CCCN2CCN(c3ccc4c(c3)C(=O)N(C3CCCCC3)CC4)CC2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C38H46N4O3/c1-2-39-37(44)38(32-13-6-8-15-34(32)45-35-16-9-7-14-33(35)38)20-10-21-40-23-25-41(26-24-40)30-18-17-28-19-22-42(36(43)31(28)27-30)29-11-4-3-5-12-29/h6-9,13-18,27,29H,2-5,10-12,19-26H2,1H3,(H,39,44)
InChIKeyVRYIXVSREZEOCR-UHFFFAOYSA-N
MW606.81 g/mol
LogP6.15
Rot. Bonds8

About 9-[3-[4-(2-cyclohexyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]propyl]-N-ethylxanthene-9-carboxamide

9-[3-[4-(2-cyclohexyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]propyl]-N-ethylxanthene-9-carboxamide (PubChem CID 22180416) has the molecular formula C38H46N4O3 and a molecular weight of 606.81 g/mol. Its IUPAC name is 9-[3-[4-(2-cyclohexyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]propyl]-N-ethylxanthene-9-carboxamide.

Molecular Properties

Compound Name9-[3-[4-(2-cyclohexyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]propyl]-N-ethylxanthene-9-carboxamide
PubChem CID22180416
Molecular FormulaC38H46N4O3
Molecular Weight606.81 g/mol
Exact Mass606.36
IUPAC Name9-[3-[4-(2-cyclohexyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]propyl]-N-ethylxanthene-9-carboxamide
SMILESCCNC(=O)C1(CCCN2CCN(c3ccc4c(c3)C(=O)N(C3CCCCC3)CC4)CC2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C38H46N4O3/c1-2-39-37(44)38(32-13-6-8-15-34(32)45-35-16-9-7-14-33(35)38)20-10-21-40-23-25-41(26-24-40)30-18-17-28-19-22-42(36(43)31(28)27-30)29-11-4-3-5-12-29/h6-9,13-18,27,29H,2-5,10-12,19-26H2,1H3,(H,39,44)
InChIKeyVRYIXVSREZEOCR-UHFFFAOYSA-N
XLogP6.15
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.81
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-(2-cyclohexyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]propyl]-N-ethylxanthene-9-carboxamide?
The IUPAC name of 9-[3-[4-(2-cyclohexyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]propyl]-N-ethylxanthene-9-carboxamide (CID 22180416) is 9-[3-[4-(2-cyclohexyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]propyl]-N-ethylxanthene-9-carboxamide.
What is the SMILES notation for 9-[3-[4-(2-cyclohexyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]propyl]-N-ethylxanthene-9-carboxamide?
The canonical SMILES for 9-[3-[4-(2-cyclohexyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]propyl]-N-ethylxanthene-9-carboxamide is CCNC(=O)C1(CCCN2CCN(c3ccc4c(c3)C(=O)N(C3CCCCC3)CC4)CC2)c2ccccc2Oc2ccccc21.
What is the InChIKey of 9-[3-[4-(2-cyclohexyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]propyl]-N-ethylxanthene-9-carboxamide?
The InChIKey is VRYIXVSREZEOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O3/c1-2-39-37(44)38(32-13-6-8-15-34(32)45-35-16-9-7-14-33(35)38)20-10-21-40-23-25-41(26-24-40)30-18-17-28-19-22-42(36(43)31(28)27-30)29-11-4-3-5-12-29/h6-9,13-18,27,29H,2-5,10-12,19-26H2,1H3,(H,39,44).
What are the key properties of 9-[3-[4-(2-cyclohexyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]propyl]-N-ethylxanthene-9-carboxamide?
9-[3-[4-(2-cyclohexyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]propyl]-N-ethylxanthene-9-carboxamide has a molecular weight of 606.81 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[4-(2-cyclohexyl-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazin-1-yl]propyl]-N-ethylxanthene-9-carboxamide is sourced from PubChem (CID 22180416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).