2-[4-(6-cyclohexa-1,3-dien-1-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,10-diazaspiro[5.6]dodecane

C33H40N2 — CID 164922943

IUPAC2-[4-(6-cyclohexa-1,3-dien-1-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,10-diazaspiro[5.6]dodecane
SMILESC1=CCCC(C2=C(c3ccc(N4CCCC5(CCCNCC5)C4)cc3)c3ccccc3CCC2)=C1
InChIInChI=1S/C33H40N2/c1-2-9-26(10-3-1)31-14-6-12-27-11-4-5-13-30(27)32(31)28-15-17-29(18-16-28)35-24-8-20-33(25-35)19-7-22-34-23-21-33/h1-2,4-5,9,11,13,15-18,34H,3,6-8,10,12,14,19-25H2
InChIKeyIOCDQTDNRYZRNV-UHFFFAOYSA-N
MW464.70 g/mol
LogP7.46
Rot. Bonds3

About 2-[4-(6-cyclohexa-1,3-dien-1-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,10-diazaspiro[5.6]dodecane

2-[4-(6-cyclohexa-1,3-dien-1-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,10-diazaspiro[5.6]dodecane (PubChem CID 164922943) has the molecular formula C33H40N2 and a molecular weight of 464.70 g/mol. Its IUPAC name is 2-[4-(6-cyclohexa-1,3-dien-1-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,10-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name2-[4-(6-cyclohexa-1,3-dien-1-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,10-diazaspiro[5.6]dodecane
PubChem CID164922943
Molecular FormulaC33H40N2
Molecular Weight464.70 g/mol
Exact Mass464.32
IUPAC Name2-[4-(6-cyclohexa-1,3-dien-1-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,10-diazaspiro[5.6]dodecane
SMILESC1=CCCC(C2=C(c3ccc(N4CCCC5(CCCNCC5)C4)cc3)c3ccccc3CCC2)=C1
InChIInChI=1S/C33H40N2/c1-2-9-26(10-3-1)31-14-6-12-27-11-4-5-13-30(27)32(31)28-15-17-29(18-16-28)35-24-8-20-33(25-35)19-7-22-34-23-21-33/h1-2,4-5,9,11,13,15-18,34H,3,6-8,10,12,14,19-25H2
InChIKeyIOCDQTDNRYZRNV-UHFFFAOYSA-N
XLogP7.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.70
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

6-[4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,6-diazaspiro[3.5]nonane
CID 164924047
5-[4-(2,7-diazaspiro[4.5]decan-7-yl)phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol
CID 171719803
2-[4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,6-diazaspiro[3.3]heptane
CID 164924440
2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,8-diazaspiro[3.7]undecan-8-yl]acetic acid
CID 164923544
2-(3,5-difluorophenyl)-2,10-diazaspiro[5.7]tridecane
CID 164923412
2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid
CID 171719843
2-(4-tert-butylphenyl)-2,8-diazaspiro[4.5]decane
CID 96668742
4-(5-azaspiro[2.5]octan-5-yl)benzonitrile
CID 133480870
2-(4-propan-2-ylphenyl)-2,8-diazaspiro[4.5]decane
CID 82483749
2-[(3S)-1-phenylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecane
CID 126432847
5-[4-[4-(3-aminopropyl)-4-propylazepan-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol
CID 164923029
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-cyclohexa-1,3-dien-1-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,10-diazaspiro[5.6]dodecane?
The IUPAC name of 2-[4-(6-cyclohexa-1,3-dien-1-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,10-diazaspiro[5.6]dodecane (CID 164922943) is 2-[4-(6-cyclohexa-1,3-dien-1-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,10-diazaspiro[5.6]dodecane.
What is the SMILES notation for 2-[4-(6-cyclohexa-1,3-dien-1-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,10-diazaspiro[5.6]dodecane?
The canonical SMILES for 2-[4-(6-cyclohexa-1,3-dien-1-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,10-diazaspiro[5.6]dodecane is C1=CCCC(C2=C(c3ccc(N4CCCC5(CCCNCC5)C4)cc3)c3ccccc3CCC2)=C1.
What is the InChIKey of 2-[4-(6-cyclohexa-1,3-dien-1-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,10-diazaspiro[5.6]dodecane?
The InChIKey is IOCDQTDNRYZRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2/c1-2-9-26(10-3-1)31-14-6-12-27-11-4-5-13-30(27)32(31)28-15-17-29(18-16-28)35-24-8-20-33(25-35)19-7-22-34-23-21-33/h1-2,4-5,9,11,13,15-18,34H,3,6-8,10,12,14,19-25H2.
What are the key properties of 2-[4-(6-cyclohexa-1,3-dien-1-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,10-diazaspiro[5.6]dodecane?
2-[4-(6-cyclohexa-1,3-dien-1-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,10-diazaspiro[5.6]dodecane has a molecular weight of 464.70 g/mol, XLogP of 7.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-cyclohexa-1,3-dien-1-yl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,10-diazaspiro[5.6]dodecane is sourced from PubChem (CID 164922943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).