3',3'-dimethylspiro[1H-2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]

C35H38N2O — CID 166808896

IUPAC3',3'-dimethylspiro[1H-2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]
SMILESCC1(C)c2c(cc3c4c2CCCN4CCC3)C2(OCc3ccccc32)c2cc3c4c(c21)CCCN4CCC3
InChIInChI=1S/C35H38N2O/c1-34(2)30-25-12-7-17-36-15-5-10-22(32(25)36)19-28(30)35(27-14-4-3-9-24(27)21-38-35)29-20-23-11-6-16-37-18-8-13-26(31(29)34)33(23)37/h3-4,9,14,19-20H,5-8,10-13,15-18,21H2,1-2H3
InChIKeyIGLPSRNSRXCYBP-UHFFFAOYSA-N
MW502.70 g/mol
LogP6.55
Rot. Bonds

About 3',3'-dimethylspiro[1H-2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]

3',3'-dimethylspiro[1H-2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene] (PubChem CID 166808896) has the molecular formula C35H38N2O and a molecular weight of 502.70 g/mol. Its IUPAC name is 3',3'-dimethylspiro[1H-2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene].

Molecular Properties

Compound Name3',3'-dimethylspiro[1H-2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]
PubChem CID166808896
Molecular FormulaC35H38N2O
Molecular Weight502.70 g/mol
Exact Mass502.30
IUPAC Name3',3'-dimethylspiro[1H-2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]
SMILESCC1(C)c2c(cc3c4c2CCCN4CCC3)C2(OCc3ccccc32)c2cc3c4c(c21)CCCN4CCC3
InChIInChI=1S/C35H38N2O/c1-34(2)30-25-12-7-17-36-15-5-10-22(32(25)36)19-28(30)35(27-14-4-3-9-24(27)21-38-35)29-20-23-11-6-16-37-18-8-13-26(31(29)34)33(23)37/h3-4,9,14,19-20H,5-8,10-13,15-18,21H2,1-2H3
InChIKeyIGLPSRNSRXCYBP-UHFFFAOYSA-N
XLogP6.55
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Analyze 3',3'-dimethylspiro[1H-2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene] 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 3',3'-dimethylspiro[1H-2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]?
The IUPAC name of 3',3'-dimethylspiro[1H-2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene] (CID 166808896) is 3',3'-dimethylspiro[1H-2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene].
What is the SMILES notation for 3',3'-dimethylspiro[1H-2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]?
The canonical SMILES for 3',3'-dimethylspiro[1H-2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene] is CC1(C)c2c(cc3c4c2CCCN4CCC3)C2(OCc3ccccc32)c2cc3c4c(c21)CCCN4CCC3.
What is the InChIKey of 3',3'-dimethylspiro[1H-2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]?
The InChIKey is IGLPSRNSRXCYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O/c1-34(2)30-25-12-7-17-36-15-5-10-22(32(25)36)19-28(30)35(27-14-4-3-9-24(27)21-38-35)29-20-23-11-6-16-37-18-8-13-26(31(29)34)33(23)37/h3-4,9,14,19-20H,5-8,10-13,15-18,21H2,1-2H3.
What are the key properties of 3',3'-dimethylspiro[1H-2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]?
3',3'-dimethylspiro[1H-2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene] has a molecular weight of 502.70 g/mol, XLogP of 6.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3',3'-dimethylspiro[1H-2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene] is sourced from PubChem (CID 166808896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).