1-[5-(3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine]-1-yl)pentyl]-3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine]

C39H46N6O2 — CID 139765433

IUPAC1-[5-(3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine]-1-yl)pentyl]-3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine]
SMILESCC1(C)CCCN(CCCCCN2CCCC(C)(C)C23C=Nc2c(ccc4ncccc24)O3)C12C=Nc1c(ccc3ncccc13)O2
InChIInChI=1S/C39H46N6O2/c1-36(2)18-10-24-44(38(36)26-42-34-28-12-8-20-40-30(28)14-16-32(34)46-38)22-6-5-7-23-45-25-11-19-37(3,4)39(45)27-43-35-29-13-9-21-41-31(29)15-17-33(35)47-39/h8-9,12-17,20-21,26-27H,5-7,10-11,18-19,22-25H2,1-4H3
InChIKeyKSQDLTJLXPIBAC-UHFFFAOYSA-N
MW630.84 g/mol
LogP8.48
Rot. Bonds6

About 1-[5-(3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine]-1-yl)pentyl]-3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine]

1-[5-(3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine]-1-yl)pentyl]-3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine] (PubChem CID 139765433) has the molecular formula C39H46N6O2 and a molecular weight of 630.84 g/mol. Its IUPAC name is 1-[5-(3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine]-1-yl)pentyl]-3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine].

Molecular Properties

Compound Name1-[5-(3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine]-1-yl)pentyl]-3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine]
PubChem CID139765433
Molecular FormulaC39H46N6O2
Molecular Weight630.84 g/mol
Exact Mass630.37
IUPAC Name1-[5-(3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine]-1-yl)pentyl]-3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine]
SMILESCC1(C)CCCN(CCCCCN2CCCC(C)(C)C23C=Nc2c(ccc4ncccc24)O3)C12C=Nc1c(ccc3ncccc13)O2
InChIInChI=1S/C39H46N6O2/c1-36(2)18-10-24-44(38(36)26-42-34-28-12-8-20-40-30(28)14-16-32(34)46-38)22-6-5-7-23-45-25-11-19-37(3,4)39(45)27-43-35-29-13-9-21-41-31(29)15-17-33(35)47-39/h8-9,12-17,20-21,26-27H,5-7,10-11,18-19,22-25H2,1-4H3
InChIKeyKSQDLTJLXPIBAC-UHFFFAOYSA-N
XLogP8.48
TPSA75.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.84
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[5-(3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine]-1-yl)pentyl]-3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine]-1-yl)pentyl]-3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine]?
The IUPAC name of 1-[5-(3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine]-1-yl)pentyl]-3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine] (CID 139765433) is 1-[5-(3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine]-1-yl)pentyl]-3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine].
What is the SMILES notation for 1-[5-(3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine]-1-yl)pentyl]-3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine]?
The canonical SMILES for 1-[5-(3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine]-1-yl)pentyl]-3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine] is CC1(C)CCCN(CCCCCN2CCCC(C)(C)C23C=Nc2c(ccc4ncccc24)O3)C12C=Nc1c(ccc3ncccc13)O2.
What is the InChIKey of 1-[5-(3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine]-1-yl)pentyl]-3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine]?
The InChIKey is KSQDLTJLXPIBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N6O2/c1-36(2)18-10-24-44(38(36)26-42-34-28-12-8-20-40-30(28)14-16-32(34)46-38)22-6-5-7-23-45-25-11-19-37(3,4)39(45)27-43-35-29-13-9-21-41-31(29)15-17-33(35)47-39/h8-9,12-17,20-21,26-27H,5-7,10-11,18-19,22-25H2,1-4H3.
What are the key properties of 1-[5-(3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine]-1-yl)pentyl]-3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine]?
1-[5-(3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine]-1-yl)pentyl]-3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine] has a molecular weight of 630.84 g/mol, XLogP of 8.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine]-1-yl)pentyl]-3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine] is sourced from PubChem (CID 139765433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).