CID 123782636

C27H37NO2 — CID 123782636

IUPAC—
SMILESCCC12C3OC(=O)C(CNCc4ccccc4)C3CCC3(CC3)C1CC(C)C21CC1
InChIInChI=1S/C27H37NO2/c1-3-27-22(15-18(2)26(27)13-14-26)25(11-12-25)10-9-20-21(24(29)30-23(20)27)17-28-16-19-7-5-4-6-8-19/h4-8,18,20-23,28H,3,9-17H2,1-2H3
InChIKeyGJKRPGPOYAAWHD-UHFFFAOYSA-N
MW407.60 g/mol
LogP5.34
Rot. Bonds5

About CID 123782636

CID 123782636 (PubChem CID 123782636) has the molecular formula C27H37NO2 and a molecular weight of 407.60 g/mol.

Molecular Properties

Compound NameCID 123782636
PubChem CID123782636
Molecular FormulaC27H37NO2
Molecular Weight407.60 g/mol
Exact Mass407.28
IUPAC Name—
SMILESCCC12C3OC(=O)C(CNCc4ccccc4)C3CCC3(CC3)C1CC(C)C21CC1
InChIInChI=1S/C27H37NO2/c1-3-27-22(15-18(2)26(27)13-14-26)25(11-12-25)10-9-20-21(24(29)30-23(20)27)17-28-16-19-7-5-4-6-8-19/h4-8,18,20-23,28H,3,9-17H2,1-2H3
InChIKeyGJKRPGPOYAAWHD-UHFFFAOYSA-N
XLogP5.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 123782636?
The IUPAC name of CID 123782636 (CID 123782636) is not available.
What is the SMILES notation for CID 123782636?
The canonical SMILES for CID 123782636 is CCC12C3OC(=O)C(CNCc4ccccc4)C3CCC3(CC3)C1CC(C)C21CC1.
What is the InChIKey of CID 123782636?
The InChIKey is GJKRPGPOYAAWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO2/c1-3-27-22(15-18(2)26(27)13-14-26)25(11-12-25)10-9-20-21(24(29)30-23(20)27)17-28-16-19-7-5-4-6-8-19/h4-8,18,20-23,28H,3,9-17H2,1-2H3.
What are the key properties of CID 123782636?
CID 123782636 has a molecular weight of 407.60 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123782636 is sourced from PubChem (CID 123782636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).