CID 145014665

C29H47N4O — CID 145014665

IUPAC—
SMILESCC.CC/N=C(/C=C1\CC=C(C)C(CCC[C@H](N)CC)=N1)[C@@H]1CCCCN1C(=O)C1=C[CH]C=C1.[H][H]
InChIInChI=1S/C27H39N4O.C2H6.H2/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;1-2;/h6-7,11-12,16,19,22,26H,4-5,8-10,13-15,17-18,28H2,1-3H3;1-2H3;1H/b23-19+,29-25-;;/t22-,26+;;/m1../s1
InChIKeyJSMNVGJBBOTTTG-NMQHHBMCSA-N
MW467.72 g/mol
LogP6.38
Rot. Bonds9

About CID 145014665

CID 145014665 (PubChem CID 145014665) has the molecular formula C29H47N4O and a molecular weight of 467.72 g/mol.

Molecular Properties

Compound NameCID 145014665
PubChem CID145014665
Molecular FormulaC29H47N4O
Molecular Weight467.72 g/mol
Exact Mass467.37
IUPAC Name—
SMILESCC.CC/N=C(/C=C1\CC=C(C)C(CCC[C@H](N)CC)=N1)[C@@H]1CCCCN1C(=O)C1=C[CH]C=C1.[H][H]
InChIInChI=1S/C27H39N4O.C2H6.H2/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;1-2;/h6-7,11-12,16,19,22,26H,4-5,8-10,13-15,17-18,28H2,1-3H3;1-2H3;1H/b23-19+,29-25-;;/t22-,26+;;/m1../s1
InChIKeyJSMNVGJBBOTTTG-NMQHHBMCSA-N
XLogP6.38
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.72
LogP ≤ 56.38
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 145014665?
The IUPAC name of CID 145014665 (CID 145014665) is not available.
What is the SMILES notation for CID 145014665?
The canonical SMILES for CID 145014665 is CC.CC/N=C(/C=C1\CC=C(C)C(CCC[C@H](N)CC)=N1)[C@@H]1CCCCN1C(=O)C1=C[CH]C=C1.[H][H].
What is the InChIKey of CID 145014665?
The InChIKey is JSMNVGJBBOTTTG-NMQHHBMCSA-N. The full InChI is InChI=1S/C27H39N4O.C2H6.H2/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;1-2;/h6-7,11-12,16,19,22,26H,4-5,8-10,13-15,17-18,28H2,1-3H3;1-2H3;1H/b23-19+,29-25-;;/t22-,26+;;/m1../s1.
What are the key properties of CID 145014665?
CID 145014665 has a molecular weight of 467.72 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145014665 is sourced from PubChem (CID 145014665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).