4-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methylamino]benzenediazonium

C27H31N4O3+ — CID 14783745

IUPAC4-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methylamino]benzenediazonium
SMILESCN(c1ccc([N+]#N)cc1)C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5
InChIInChI=1S/C27H30N4O3/c1-30(19-7-5-18(29-28)6-8-19)20-10-11-27(33)22-14-17-4-9-21(32)24-23(17)26(27,25(20)34-24)12-13-31(22)15-16-2-3-16/h4-9,16,20,22,25,33H,2-3,10-15H2,1H3/p+1
InChIKeyYWQHZAFCJGFSEL-UHFFFAOYSA-O
MW459.57 g/mol
LogP3.95
Rot. Bonds4

About 4-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methylamino]benzenediazonium

4-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methylamino]benzenediazonium (PubChem CID 14783745) has the molecular formula C27H31N4O3+ and a molecular weight of 459.57 g/mol. Its IUPAC name is 4-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methylamino]benzenediazonium.

Molecular Properties

Compound Name4-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methylamino]benzenediazonium
PubChem CID14783745
Molecular FormulaC27H31N4O3+
Molecular Weight459.57 g/mol
Exact Mass459.24
IUPAC Name4-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methylamino]benzenediazonium
SMILESCN(c1ccc([N+]#N)cc1)C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5
InChIInChI=1S/C27H30N4O3/c1-30(19-7-5-18(29-28)6-8-19)20-10-11-27(33)22-14-17-4-9-21(32)24-23(17)26(27,25(20)34-24)12-13-31(22)15-16-2-3-16/h4-9,16,20,22,25,33H,2-3,10-15H2,1H3/p+1
InChIKeyYWQHZAFCJGFSEL-UHFFFAOYSA-O
XLogP3.95
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methylamino]benzenediazonium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methylamino]benzenediazonium?
The IUPAC name of 4-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methylamino]benzenediazonium (CID 14783745) is 4-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methylamino]benzenediazonium.
What is the SMILES notation for 4-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methylamino]benzenediazonium?
The canonical SMILES for 4-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methylamino]benzenediazonium is CN(c1ccc([N+]#N)cc1)C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5.
What is the InChIKey of 4-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methylamino]benzenediazonium?
The InChIKey is YWQHZAFCJGFSEL-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30N4O3/c1-30(19-7-5-18(29-28)6-8-19)20-10-11-27(33)22-14-17-4-9-21(32)24-23(17)26(27,25(20)34-24)12-13-31(22)15-16-2-3-16/h4-9,16,20,22,25,33H,2-3,10-15H2,1H3/p+1.
What are the key properties of 4-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methylamino]benzenediazonium?
4-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methylamino]benzenediazonium has a molecular weight of 459.57 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-methylamino]benzenediazonium is sourced from PubChem (CID 14783745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).