7-(4-azido-N-methylanilino)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

C27H31N5O3 — CID 14783748

IUPAC7-(4-azido-N-methylanilino)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
SMILESCN(c1ccc(N=[N+]=[N-])cc1)C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5
InChIInChI=1S/C27H31N5O3/c1-31(19-7-5-18(6-8-19)29-30-28)20-10-11-27(34)22-14-17-4-9-21(33)24-23(17)26(27,25(20)35-24)12-13-32(22)15-16-2-3-16/h4-9,16,20,22,25,33-34H,2-3,10-15H2,1H3
InChIKeyZGKLZGMAGDHXEN-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.40
Rot. Bonds5

About 7-(4-azido-N-methylanilino)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

7-(4-azido-N-methylanilino)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (PubChem CID 14783748) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 7-(4-azido-N-methylanilino)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.

Molecular Properties

Compound Name7-(4-azido-N-methylanilino)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
PubChem CID14783748
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name7-(4-azido-N-methylanilino)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
SMILESCN(c1ccc(N=[N+]=[N-])cc1)C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5
InChIInChI=1S/C27H31N5O3/c1-31(19-7-5-18(6-8-19)29-30-28)20-10-11-27(34)22-14-17-4-9-21(33)24-23(17)26(27,25(20)35-24)12-13-32(22)15-16-2-3-16/h4-9,16,20,22,25,33-34H,2-3,10-15H2,1H3
InChIKeyZGKLZGMAGDHXEN-UHFFFAOYSA-N
XLogP4.40
TPSA104.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 7-(4-azido-N-methylanilino)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(4-azido-N-methylanilino)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The IUPAC name of 7-(4-azido-N-methylanilino)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (CID 14783748) is 7-(4-azido-N-methylanilino)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.
What is the SMILES notation for 7-(4-azido-N-methylanilino)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The canonical SMILES for 7-(4-azido-N-methylanilino)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is CN(c1ccc(N=[N+]=[N-])cc1)C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5.
What is the InChIKey of 7-(4-azido-N-methylanilino)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The InChIKey is ZGKLZGMAGDHXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-31(19-7-5-18(6-8-19)29-30-28)20-10-11-27(34)22-14-17-4-9-21(33)24-23(17)26(27,25(20)35-24)12-13-32(22)15-16-2-3-16/h4-9,16,20,22,25,33-34H,2-3,10-15H2,1H3.
What are the key properties of 7-(4-azido-N-methylanilino)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
7-(4-azido-N-methylanilino)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol has a molecular weight of 473.58 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-azido-N-methylanilino)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is sourced from PubChem (CID 14783748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).