[4-[4-(4-methoxyphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaen-4-yl]phenoxy]methanetriamine

C35H31N3O3 — CID 70806198

About [4-[4-(4-methoxyphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaen-4-yl]phenoxy]methanetriamine

[4-[4-(4-methoxyphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaen-4-yl]phenoxy]methanetriamine (PubChem CID 70806198) has the molecular formula C35H31N3O3 and a molecular weight of 541.65 g/mol. Its IUPAC name is [4-[4-(4-methoxyphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaen-4-yl]phenoxy]methanetriamine.

Molecular Properties

• Compound Name: [4-[4-(4-methoxyphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaen-4-yl]phenoxy]methanetriamine
• PubChem CID: 70806198
• Molecular Formula: C35H31N3O3
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.24
• IUPAC Name: [4-[4-(4-methoxyphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaen-4-yl]phenoxy]methanetriamine
• SMILES: COc1ccc(C2(c3ccc(OC(N)(N)N)cc3)C=Cc3c(c4c(c5ccccc35)-c3ccccc3CC4)O2)cc1
• InChI: InChI=1S/C35H31N3O3/c1-39-25-15-11-23(12-16-25)34(24-13-17-26(18-14-24)40-35(36,37)38)21-20-30-28-8-4-5-9-29(28)32-27-7-3-2-6-22(27)10-19-31(32)33(30)41-34/h2-9,11-18,20-21H,10,19,36-38H2,1H3
• InChIKey: NCJNJLWLWFNMDW-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 105.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methoxyphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaen-4-yl]phenoxy]methanetriamine?

The IUPAC name of [4-[4-(4-methoxyphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaen-4-yl]phenoxy]methanetriamine (CID 70806198) is [4-[4-(4-methoxyphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaen-4-yl]phenoxy]methanetriamine.

What is the SMILES notation for [4-[4-(4-methoxyphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaen-4-yl]phenoxy]methanetriamine?

The canonical SMILES for [4-[4-(4-methoxyphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaen-4-yl]phenoxy]methanetriamine is COc1ccc(C2(c3ccc(OC(N)(N)N)cc3)C=Cc3c(c4c(c5ccccc35)-c3ccccc3CC4)O2)cc1.

What is the InChIKey of [4-[4-(4-methoxyphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaen-4-yl]phenoxy]methanetriamine?

The InChIKey is NCJNJLWLWFNMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O3/c1-39-25-15-11-23(12-16-25)34(24-13-17-26(18-14-24)40-35(36,37)38)21-20-30-28-8-4-5-9-29(28)32-27-7-3-2-6-22(27)10-19-31(32)33(30)41-34/h2-9,11-18,20-21H,10,19,36-38H2,1H3.

What are the key properties of [4-[4-(4-methoxyphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaen-4-yl]phenoxy]methanetriamine?

[4-[4-(4-methoxyphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaen-4-yl]phenoxy]methanetriamine has a molecular weight of 541.65 g/mol, XLogP of 5.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(4-methoxyphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaen-4-yl]phenoxy]methanetriamine is sourced from PubChem (CID 70806198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).