13-octyl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one;13-propan-2-yl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one

C53H48N2O2 — CID 159920797

IUPAC13-octyl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one;13-propan-2-yl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one
SMILESCC(C)n1c2ccc3ccccc3c2c(=O)c2c3ccccc3ccc21.CCCCCCCCn1c2ccc3ccccc3c2c(=O)c2c3ccccc3ccc21
InChIInChI=1S/C29H29NO.C24H19NO/c1-2-3-4-5-6-11-20-30-25-18-16-21-12-7-9-14-23(21)27(25)29(31)28-24-15-10-8-13-22(24)17-19-26(28)30;1-15(2)25-20-13-11-16-7-3-5-9-18(16)22(20)24(26)23-19-10-6-4-8-17(19)12-14-21(23)25/h7-10,12-19H,2-6,11,20H2,1H3;3-15H,1-2H3
InChIKeyNYJGDSSMXGXRKD-UHFFFAOYSA-N
MW744.98 g/mol
LogP13.86
Rot. Bonds8

About 13-octyl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one;13-propan-2-yl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one

13-octyl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one;13-propan-2-yl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one (PubChem CID 159920797) has the molecular formula C53H48N2O2 and a molecular weight of 744.98 g/mol. Its IUPAC name is 13-octyl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one;13-propan-2-yl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one.

Molecular Properties

Compound Name13-octyl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one;13-propan-2-yl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one
PubChem CID159920797
Molecular FormulaC53H48N2O2
Molecular Weight744.98 g/mol
Exact Mass744.37
IUPAC Name13-octyl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one;13-propan-2-yl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one
SMILESCC(C)n1c2ccc3ccccc3c2c(=O)c2c3ccccc3ccc21.CCCCCCCCn1c2ccc3ccccc3c2c(=O)c2c3ccccc3ccc21
InChIInChI=1S/C29H29NO.C24H19NO/c1-2-3-4-5-6-11-20-30-25-18-16-21-12-7-9-14-23(21)27(25)29(31)28-24-15-10-8-13-22(24)17-19-26(28)30;1-15(2)25-20-13-11-16-7-3-5-9-18(16)22(20)24(26)23-19-10-6-4-8-17(19)12-14-21(23)25/h7-10,12-19H,2-6,11,20H2,1H3;3-15H,1-2H3
InChIKeyNYJGDSSMXGXRKD-UHFFFAOYSA-N
XLogP13.86
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.98
LogP ≤ 513.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13-octyl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one;13-propan-2-yl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-octyl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one;13-propan-2-yl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one?
The IUPAC name of 13-octyl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one;13-propan-2-yl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one (CID 159920797) is 13-octyl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one;13-propan-2-yl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one.
What is the SMILES notation for 13-octyl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one;13-propan-2-yl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one?
The canonical SMILES for 13-octyl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one;13-propan-2-yl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one is CC(C)n1c2ccc3ccccc3c2c(=O)c2c3ccccc3ccc21.CCCCCCCCn1c2ccc3ccccc3c2c(=O)c2c3ccccc3ccc21.
What is the InChIKey of 13-octyl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one;13-propan-2-yl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one?
The InChIKey is NYJGDSSMXGXRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO.C24H19NO/c1-2-3-4-5-6-11-20-30-25-18-16-21-12-7-9-14-23(21)27(25)29(31)28-24-15-10-8-13-22(24)17-19-26(28)30;1-15(2)25-20-13-11-16-7-3-5-9-18(16)22(20)24(26)23-19-10-6-4-8-17(19)12-14-21(23)25/h7-10,12-19H,2-6,11,20H2,1H3;3-15H,1-2H3.
What are the key properties of 13-octyl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one;13-propan-2-yl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one?
13-octyl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one;13-propan-2-yl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one has a molecular weight of 744.98 g/mol, XLogP of 13.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-octyl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one;13-propan-2-yl-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-one is sourced from PubChem (CID 159920797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).