N-[[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]oxan-4-yl]methyl]pyridin-3-amine;4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperidine-4-carbonitrile

C44H62N6O3 — CID 158102766

About N-[[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]oxan-4-yl]methyl]pyridin-3-amine;4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperidine-4-carbonitrile

N-[[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]oxan-4-yl]methyl]pyridin-3-amine;4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperidine-4-carbonitrile (PubChem CID 158102766) has the molecular formula C44H62N6O3 and a molecular weight of 723.02 g/mol. Its IUPAC name is N-[[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]oxan-4-yl]methyl]pyridin-3-amine;4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: N-[[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]oxan-4-yl]methyl]pyridin-3-amine;4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperidine-4-carbonitrile
• PubChem CID: 158102766
• Molecular Formula: C44H62N6O3
• Molecular Weight: 723.02 g/mol
• Exact Mass: 722.49
• IUPAC Name: N-[[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]oxan-4-yl]methyl]pyridin-3-amine;4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperidine-4-carbonitrile
• SMILES: CC(C)N1CCC(Oc2ccc(C3(CNc4cccnc4)CCOCC3)cc2)CC1.N#CC1(c2ccc(OCCCN3CCCC3)cc2)CCNCC1
• InChI: InChI=1S/C25H35N3O2.C19H27N3O/c1-20(2)28-14-9-24(10-15-28)30-23-7-5-21(6-8-23)25(11-16-29-17-12-25)19-27-22-4-3-13-26-18-22;20-16-19(8-10-21-11-9-19)17-4-6-18(7-5-17)23-15-3-14-22-12-1-2-13-22/h3-8,13,18,20,24,27H,9-12,14-17,19H2,1-2H3;4-7,21H,1-3,8-15H2
• InChIKey: FPLVQVXKLPGSKY-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 94.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.02
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]oxan-4-yl]methyl]pyridin-3-amine;4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperidine-4-carbonitrile?

The IUPAC name of N-[[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]oxan-4-yl]methyl]pyridin-3-amine;4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperidine-4-carbonitrile (CID 158102766) is N-[[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]oxan-4-yl]methyl]pyridin-3-amine;4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperidine-4-carbonitrile.

What is the SMILES notation for N-[[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]oxan-4-yl]methyl]pyridin-3-amine;4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperidine-4-carbonitrile?

The canonical SMILES for N-[[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]oxan-4-yl]methyl]pyridin-3-amine;4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperidine-4-carbonitrile is CC(C)N1CCC(Oc2ccc(C3(CNc4cccnc4)CCOCC3)cc2)CC1.N#CC1(c2ccc(OCCCN3CCCC3)cc2)CCNCC1.

What is the InChIKey of N-[[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]oxan-4-yl]methyl]pyridin-3-amine;4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperidine-4-carbonitrile?

The InChIKey is FPLVQVXKLPGSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2.C19H27N3O/c1-20(2)28-14-9-24(10-15-28)30-23-7-5-21(6-8-23)25(11-16-29-17-12-25)19-27-22-4-3-13-26-18-22;20-16-19(8-10-21-11-9-19)17-4-6-18(7-5-17)23-15-3-14-22-12-1-2-13-22/h3-8,13,18,20,24,27H,9-12,14-17,19H2,1-2H3;4-7,21H,1-3,8-15H2.

What are the key properties of N-[[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]oxan-4-yl]methyl]pyridin-3-amine;4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperidine-4-carbonitrile?

N-[[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]oxan-4-yl]methyl]pyridin-3-amine;4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperidine-4-carbonitrile has a molecular weight of 723.02 g/mol, XLogP of 7.19, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]oxan-4-yl]methyl]pyridin-3-amine;4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperidine-4-carbonitrile is sourced from PubChem (CID 158102766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).