N-ethyl-15,15-dimethyl-N-naphthalen-1-yl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

C28H27N3O — CID 18834608

IUPACN-ethyl-15,15-dimethyl-N-naphthalen-1-yl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
SMILESCCN(C(=O)C12CCC(c3nc4ccccc4nc31)C2(C)C)c1cccc2ccccc12
InChIInChI=1S/C28H27N3O/c1-4-31(23-15-9-11-18-10-5-6-12-19(18)23)26(32)28-17-16-20(27(28,2)3)24-25(28)30-22-14-8-7-13-21(22)29-24/h5-15,20H,4,16-17H2,1-3H3
InChIKeyYYGVIQALLSPZDB-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.99
Rot. Bonds3

About N-ethyl-15,15-dimethyl-N-naphthalen-1-yl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

N-ethyl-15,15-dimethyl-N-naphthalen-1-yl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (PubChem CID 18834608) has the molecular formula C28H27N3O and a molecular weight of 421.54 g/mol. Its IUPAC name is N-ethyl-15,15-dimethyl-N-naphthalen-1-yl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-15,15-dimethyl-N-naphthalen-1-yl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
PubChem CID18834608
Molecular FormulaC28H27N3O
Molecular Weight421.54 g/mol
Exact Mass421.22
IUPAC NameN-ethyl-15,15-dimethyl-N-naphthalen-1-yl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
SMILESCCN(C(=O)C12CCC(c3nc4ccccc4nc31)C2(C)C)c1cccc2ccccc12
InChIInChI=1S/C28H27N3O/c1-4-31(23-15-9-11-18-10-5-6-12-19(18)23)26(32)28-17-16-20(27(28,2)3)24-25(28)30-22-14-8-7-13-21(22)29-24/h5-15,20H,4,16-17H2,1-3H3
InChIKeyYYGVIQALLSPZDB-UHFFFAOYSA-N
XLogP5.99
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-15,15-dimethyl-N-naphthalen-1-yl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The IUPAC name of N-ethyl-15,15-dimethyl-N-naphthalen-1-yl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (CID 18834608) is N-ethyl-15,15-dimethyl-N-naphthalen-1-yl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.
What is the SMILES notation for N-ethyl-15,15-dimethyl-N-naphthalen-1-yl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The canonical SMILES for N-ethyl-15,15-dimethyl-N-naphthalen-1-yl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is CCN(C(=O)C12CCC(c3nc4ccccc4nc31)C2(C)C)c1cccc2ccccc12.
What is the InChIKey of N-ethyl-15,15-dimethyl-N-naphthalen-1-yl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The InChIKey is YYGVIQALLSPZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O/c1-4-31(23-15-9-11-18-10-5-6-12-19(18)23)26(32)28-17-16-20(27(28,2)3)24-25(28)30-22-14-8-7-13-21(22)29-24/h5-15,20H,4,16-17H2,1-3H3.
What are the key properties of N-ethyl-15,15-dimethyl-N-naphthalen-1-yl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
N-ethyl-15,15-dimethyl-N-naphthalen-1-yl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide has a molecular weight of 421.54 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-15,15-dimethyl-N-naphthalen-1-yl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is sourced from PubChem (CID 18834608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).