CID 145014666

C27H39N4O — CID 145014666

IUPAC—
SMILESCC/N=C(/C=C1\CC=C(C)C(CCC[C@H](N)CC)=N1)[C@@H]1CCCCN1C(=O)C1=C[CH]C=C1
InChIInChI=1S/C27H39N4O/c1-4-22(28)13-10-14-24-20(3)16-17-23(30-24)19-25(29-5-2)26-15-8-9-18-31(26)27(32)21-11-6-7-12-21/h6-7,11-12,16,19,22,26H,4-5,8-10,13-15,17-18,28H2,1-3H3/b23-19+,29-25-/t22-,26+/m1/s1
InChIKeyILAKPJULNUMYCL-GAIZARBWSA-N
MW435.64 g/mol
LogP5.11
Rot. Bonds9

About CID 145014666

CID 145014666 (PubChem CID 145014666) has the molecular formula C27H39N4O and a molecular weight of 435.64 g/mol.

Molecular Properties

Compound NameCID 145014666
PubChem CID145014666
Molecular FormulaC27H39N4O
Molecular Weight435.64 g/mol
Exact Mass435.31
IUPAC Name—
SMILESCC/N=C(/C=C1\CC=C(C)C(CCC[C@H](N)CC)=N1)[C@@H]1CCCCN1C(=O)C1=C[CH]C=C1
InChIInChI=1S/C27H39N4O/c1-4-22(28)13-10-14-24-20(3)16-17-23(30-24)19-25(29-5-2)26-15-8-9-18-31(26)27(32)21-11-6-7-12-21/h6-7,11-12,16,19,22,26H,4-5,8-10,13-15,17-18,28H2,1-3H3/b23-19+,29-25-/t22-,26+/m1/s1
InChIKeyILAKPJULNUMYCL-GAIZARBWSA-N
XLogP5.11
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.64
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 145014666?
The IUPAC name of CID 145014666 (CID 145014666) is not available.
What is the SMILES notation for CID 145014666?
The canonical SMILES for CID 145014666 is CC/N=C(/C=C1\CC=C(C)C(CCC[C@H](N)CC)=N1)[C@@H]1CCCCN1C(=O)C1=C[CH]C=C1.
What is the InChIKey of CID 145014666?
The InChIKey is ILAKPJULNUMYCL-GAIZARBWSA-N. The full InChI is InChI=1S/C27H39N4O/c1-4-22(28)13-10-14-24-20(3)16-17-23(30-24)19-25(29-5-2)26-15-8-9-18-31(26)27(32)21-11-6-7-12-21/h6-7,11-12,16,19,22,26H,4-5,8-10,13-15,17-18,28H2,1-3H3/b23-19+,29-25-/t22-,26+/m1/s1.
What are the key properties of CID 145014666?
CID 145014666 has a molecular weight of 435.64 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145014666 is sourced from PubChem (CID 145014666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).