CID 161255378

C29H31N3O — CID 161255378

IUPAC—
SMILESC.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(N)c2ccc(C#N)cc21
InChIInChI=1S/C28H27N3O.CH4/c1-32-22-10-12-27(13-11-22)16-21-8-6-19(5-4-18-2-3-18)14-24(21)28(27)25-15-20(17-29)7-9-23(25)26(30)31-28;/h6-9,14-15,18,22H,2-3,10-13,16H2,1H3,(H2,30,31);1H4
InChIKeyVBVMJIKDDDMDPF-UHFFFAOYSA-N
MW437.59 g/mol
LogP5.05
Rot. Bonds1

About CID 161255378

CID 161255378 (PubChem CID 161255378) has the molecular formula C29H31N3O and a molecular weight of 437.59 g/mol.

Molecular Properties

Compound NameCID 161255378
PubChem CID161255378
Molecular FormulaC29H31N3O
Molecular Weight437.59 g/mol
Exact Mass437.25
IUPAC Name—
SMILESC.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(N)c2ccc(C#N)cc21
InChIInChI=1S/C28H27N3O.CH4/c1-32-22-10-12-27(13-11-22)16-21-8-6-19(5-4-18-2-3-18)14-24(21)28(27)25-15-20(17-29)7-9-23(25)26(30)31-28;/h6-9,14-15,18,22H,2-3,10-13,16H2,1H3,(H2,30,31);1H4
InChIKeyVBVMJIKDDDMDPF-UHFFFAOYSA-N
XLogP5.05
TPSA71.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161255378?
The IUPAC name of CID 161255378 (CID 161255378) is not available.
What is the SMILES notation for CID 161255378?
The canonical SMILES for CID 161255378 is C.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(N)c2ccc(C#N)cc21.
What is the InChIKey of CID 161255378?
The InChIKey is VBVMJIKDDDMDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O.CH4/c1-32-22-10-12-27(13-11-22)16-21-8-6-19(5-4-18-2-3-18)14-24(21)28(27)25-15-20(17-29)7-9-23(25)26(30)31-28;/h6-9,14-15,18,22H,2-3,10-13,16H2,1H3,(H2,30,31);1H4.
What are the key properties of CID 161255378?
CID 161255378 has a molecular weight of 437.59 g/mol, XLogP of 5.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161255378 is sourced from PubChem (CID 161255378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).