16-butyl-7,25-dimethoxy-16-azaheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene

C34H29NO2 — CID 122385437

IUPAC16-butyl-7,25-dimethoxy-16-azaheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene
SMILESCCCCn1c2ccc3cc4ccc(OC)cc4cc3c2c2c3cc4cc(OC)ccc4cc3ccc21
InChIInChI=1S/C34H29NO2/c1-4-5-14-35-31-12-8-23-15-21-6-10-27(36-2)17-25(21)19-29(23)33(31)34-30-20-26-18-28(37-3)11-7-22(26)16-24(30)9-13-32(34)35/h6-13,15-20H,4-5,14H2,1-3H3
InChIKeyPGQJDXVCOOHQKD-UHFFFAOYSA-N
MW483.61 g/mol
LogP9.22
Rot. Bonds5

About 16-butyl-7,25-dimethoxy-16-azaheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene

16-butyl-7,25-dimethoxy-16-azaheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene (PubChem CID 122385437) has the molecular formula C34H29NO2 and a molecular weight of 483.61 g/mol. Its IUPAC name is 16-butyl-7,25-dimethoxy-16-azaheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene.

Molecular Properties

Compound Name16-butyl-7,25-dimethoxy-16-azaheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene
PubChem CID122385437
Molecular FormulaC34H29NO2
Molecular Weight483.61 g/mol
Exact Mass483.22
IUPAC Name16-butyl-7,25-dimethoxy-16-azaheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene
SMILESCCCCn1c2ccc3cc4ccc(OC)cc4cc3c2c2c3cc4cc(OC)ccc4cc3ccc21
InChIInChI=1S/C34H29NO2/c1-4-5-14-35-31-12-8-23-15-21-6-10-27(36-2)17-25(21)19-29(23)33(31)34-30-20-26-18-28(37-3)11-7-22(26)16-24(30)9-13-32(34)35/h6-13,15-20H,4-5,14H2,1-3H3
InChIKeyPGQJDXVCOOHQKD-UHFFFAOYSA-N
XLogP9.22
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 16-butyl-7,25-dimethoxy-16-azaheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene with MolForge

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Related Compounds

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CID 58411039
methyl 7-methoxy-9-pentylcarbazole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 16-butyl-7,25-dimethoxy-16-azaheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene?
The IUPAC name of 16-butyl-7,25-dimethoxy-16-azaheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene (CID 122385437) is 16-butyl-7,25-dimethoxy-16-azaheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene.
What is the SMILES notation for 16-butyl-7,25-dimethoxy-16-azaheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene?
The canonical SMILES for 16-butyl-7,25-dimethoxy-16-azaheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene is CCCCn1c2ccc3cc4ccc(OC)cc4cc3c2c2c3cc4cc(OC)ccc4cc3ccc21.
What is the InChIKey of 16-butyl-7,25-dimethoxy-16-azaheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene?
The InChIKey is PGQJDXVCOOHQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29NO2/c1-4-5-14-35-31-12-8-23-15-21-6-10-27(36-2)17-25(21)19-29(23)33(31)34-30-20-26-18-28(37-3)11-7-22(26)16-24(30)9-13-32(34)35/h6-13,15-20H,4-5,14H2,1-3H3.
What are the key properties of 16-butyl-7,25-dimethoxy-16-azaheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene?
16-butyl-7,25-dimethoxy-16-azaheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene has a molecular weight of 483.61 g/mol, XLogP of 9.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-butyl-7,25-dimethoxy-16-azaheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene is sourced from PubChem (CID 122385437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).