1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene;2-chlorocyclohexan-1-one;1,2,3,4-tetrahydroquinoline

C30H37ClN2O — CID 158856696

IUPAC1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene;2-chlorocyclohexan-1-one;1,2,3,4-tetrahydroquinoline
SMILESO=C1CCCCC1Cl.c1cc2c3c(c1)c1c(n3CCC2)CCCC1.c1ccc2c(c1)CCCN2
InChIInChI=1S/C15H17N.C9H11N.C6H9ClO/c1-2-9-14-12(7-1)13-8-3-5-11-6-4-10-16(14)15(11)13;1-2-6-9-8(4-1)5-3-7-10-9;7-5-3-1-2-4-6(5)8/h3,5,8H,1-2,4,6-7,9-10H2;1-2,4,6,10H,3,5,7H2;5H,1-4H2
InChIKeyJADJQAKIEHVNIP-UHFFFAOYSA-N
MW477.09 g/mol
LogP7.25
Rot. Bonds

About 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene;2-chlorocyclohexan-1-one;1,2,3,4-tetrahydroquinoline

1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene;2-chlorocyclohexan-1-one;1,2,3,4-tetrahydroquinoline (PubChem CID 158856696) has the molecular formula C30H37ClN2O and a molecular weight of 477.09 g/mol. Its IUPAC name is 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene;2-chlorocyclohexan-1-one;1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene;2-chlorocyclohexan-1-one;1,2,3,4-tetrahydroquinoline
PubChem CID158856696
Molecular FormulaC30H37ClN2O
Molecular Weight477.09 g/mol
Exact Mass476.26
IUPAC Name1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene;2-chlorocyclohexan-1-one;1,2,3,4-tetrahydroquinoline
SMILESO=C1CCCCC1Cl.c1cc2c3c(c1)c1c(n3CCC2)CCCC1.c1ccc2c(c1)CCCN2
InChIInChI=1S/C15H17N.C9H11N.C6H9ClO/c1-2-9-14-12(7-1)13-8-3-5-11-6-4-10-16(14)15(11)13;1-2-6-9-8(4-1)5-3-7-10-9;7-5-3-1-2-4-6(5)8/h3,5,8H,1-2,4,6-7,9-10H2;1-2,4,6,10H,3,5,7H2;5H,1-4H2
InChIKeyJADJQAKIEHVNIP-UHFFFAOYSA-N
XLogP7.25
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.09
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene;2-chlorocyclohexan-1-one;1,2,3,4-tetrahydroquinoline?
The IUPAC name of 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene;2-chlorocyclohexan-1-one;1,2,3,4-tetrahydroquinoline (CID 158856696) is 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene;2-chlorocyclohexan-1-one;1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene;2-chlorocyclohexan-1-one;1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene;2-chlorocyclohexan-1-one;1,2,3,4-tetrahydroquinoline is O=C1CCCCC1Cl.c1cc2c3c(c1)c1c(n3CCC2)CCCC1.c1ccc2c(c1)CCCN2.
What is the InChIKey of 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene;2-chlorocyclohexan-1-one;1,2,3,4-tetrahydroquinoline?
The InChIKey is JADJQAKIEHVNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N.C9H11N.C6H9ClO/c1-2-9-14-12(7-1)13-8-3-5-11-6-4-10-16(14)15(11)13;1-2-6-9-8(4-1)5-3-7-10-9;7-5-3-1-2-4-6(5)8/h3,5,8H,1-2,4,6-7,9-10H2;1-2,4,6,10H,3,5,7H2;5H,1-4H2.
What are the key properties of 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene;2-chlorocyclohexan-1-one;1,2,3,4-tetrahydroquinoline?
1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene;2-chlorocyclohexan-1-one;1,2,3,4-tetrahydroquinoline has a molecular weight of 477.09 g/mol, XLogP of 7.25, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraene;2-chlorocyclohexan-1-one;1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 158856696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).