N-[(2,6-dimethoxy-4-methylphenyl)-(3-methoxypropyl)carbamoyl]-N-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carboxamide

C27H33N3O5 — CID 18936482

IUPACN-[(2,6-dimethoxy-4-methylphenyl)-(3-methoxypropyl)carbamoyl]-N-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carboxamide
SMILESCOCCCN(C(=O)N(C)C(=O)c1cc2c3c(ccn3CCC2)c1)c1c(OC)cc(C)cc1OC
InChIInChI=1S/C27H33N3O5/c1-18-14-22(34-4)25(23(15-18)35-5)30(11-7-13-33-3)27(32)28(2)26(31)21-16-19-8-6-10-29-12-9-20(17-21)24(19)29/h9,12,14-17H,6-8,10-11,13H2,1-5H3
InChIKeyXMDCGHPFPUKEMA-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.65
Rot. Bonds8

About N-[(2,6-dimethoxy-4-methylphenyl)-(3-methoxypropyl)carbamoyl]-N-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carboxamide

N-[(2,6-dimethoxy-4-methylphenyl)-(3-methoxypropyl)carbamoyl]-N-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carboxamide (PubChem CID 18936482) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[(2,6-dimethoxy-4-methylphenyl)-(3-methoxypropyl)carbamoyl]-N-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carboxamide.

Molecular Properties

Compound NameN-[(2,6-dimethoxy-4-methylphenyl)-(3-methoxypropyl)carbamoyl]-N-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carboxamide
PubChem CID18936482
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC NameN-[(2,6-dimethoxy-4-methylphenyl)-(3-methoxypropyl)carbamoyl]-N-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carboxamide
SMILESCOCCCN(C(=O)N(C)C(=O)c1cc2c3c(ccn3CCC2)c1)c1c(OC)cc(C)cc1OC
InChIInChI=1S/C27H33N3O5/c1-18-14-22(34-4)25(23(15-18)35-5)30(11-7-13-33-3)27(32)28(2)26(31)21-16-19-8-6-10-29-12-9-20(17-21)24(19)29/h9,12,14-17H,6-8,10-11,13H2,1-5H3
InChIKeyXMDCGHPFPUKEMA-UHFFFAOYSA-N
XLogP4.65
TPSA73.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dimethoxy-4-methylphenyl)-(3-methoxypropyl)carbamoyl]-N-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carboxamide?
The IUPAC name of N-[(2,6-dimethoxy-4-methylphenyl)-(3-methoxypropyl)carbamoyl]-N-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carboxamide (CID 18936482) is N-[(2,6-dimethoxy-4-methylphenyl)-(3-methoxypropyl)carbamoyl]-N-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carboxamide.
What is the SMILES notation for N-[(2,6-dimethoxy-4-methylphenyl)-(3-methoxypropyl)carbamoyl]-N-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carboxamide?
The canonical SMILES for N-[(2,6-dimethoxy-4-methylphenyl)-(3-methoxypropyl)carbamoyl]-N-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carboxamide is COCCCN(C(=O)N(C)C(=O)c1cc2c3c(ccn3CCC2)c1)c1c(OC)cc(C)cc1OC.
What is the InChIKey of N-[(2,6-dimethoxy-4-methylphenyl)-(3-methoxypropyl)carbamoyl]-N-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carboxamide?
The InChIKey is XMDCGHPFPUKEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-18-14-22(34-4)25(23(15-18)35-5)30(11-7-13-33-3)27(32)28(2)26(31)21-16-19-8-6-10-29-12-9-20(17-21)24(19)29/h9,12,14-17H,6-8,10-11,13H2,1-5H3.
What are the key properties of N-[(2,6-dimethoxy-4-methylphenyl)-(3-methoxypropyl)carbamoyl]-N-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carboxamide?
N-[(2,6-dimethoxy-4-methylphenyl)-(3-methoxypropyl)carbamoyl]-N-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dimethoxy-4-methylphenyl)-(3-methoxypropyl)carbamoyl]-N-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carboxamide is sourced from PubChem (CID 18936482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).