CID 91596760

C27H38N2O3 — CID 91596760

IUPAC—
SMILESC=C(C)C1=NC2(C(=O)N1C(C)C)c1cc(OCC(C)C)ccc1CC21CCC(OC)CC1
InChIInChI=1S/C27H38N2O3/c1-17(2)16-32-22-9-8-20-15-26(12-10-21(31-7)11-13-26)27(23(20)14-22)25(30)29(19(5)6)24(28-27)18(3)4/h8-9,14,17,19,21H,3,10-13,15-16H2,1-2,4-7H3
InChIKeyDMQBHAZGQWYSTB-UHFFFAOYSA-N
MW438.61 g/mol
LogP5.27
Rot. Bonds6

About CID 91596760

CID 91596760 (PubChem CID 91596760) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol.

Molecular Properties

Compound NameCID 91596760
PubChem CID91596760
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name—
SMILESC=C(C)C1=NC2(C(=O)N1C(C)C)c1cc(OCC(C)C)ccc1CC21CCC(OC)CC1
InChIInChI=1S/C27H38N2O3/c1-17(2)16-32-22-9-8-20-15-26(12-10-21(31-7)11-13-26)27(23(20)14-22)25(30)29(19(5)6)24(28-27)18(3)4/h8-9,14,17,19,21H,3,10-13,15-16H2,1-2,4-7H3
InChIKeyDMQBHAZGQWYSTB-UHFFFAOYSA-N
XLogP5.27
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 91596760?
The IUPAC name of CID 91596760 (CID 91596760) is not available.
What is the SMILES notation for CID 91596760?
The canonical SMILES for CID 91596760 is C=C(C)C1=NC2(C(=O)N1C(C)C)c1cc(OCC(C)C)ccc1CC21CCC(OC)CC1.
What is the InChIKey of CID 91596760?
The InChIKey is DMQBHAZGQWYSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-17(2)16-32-22-9-8-20-15-26(12-10-21(31-7)11-13-26)27(23(20)14-22)25(30)29(19(5)6)24(28-27)18(3)4/h8-9,14,17,19,21H,3,10-13,15-16H2,1-2,4-7H3.
What are the key properties of CID 91596760?
CID 91596760 has a molecular weight of 438.61 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91596760 is sourced from PubChem (CID 91596760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).