(1Z,3Z,6Z)-12-butan-2-yl-2,5,8,14-tetramethyl-5-(2-methylbutan-2-yl)-10-azabicyclo[7.6.0]pentadeca-1(15),3,6,9,12-pentaene

C27H43N — CID 143347977

IUPAC(1Z,3Z,6Z)-12-butan-2-yl-2,5,8,14-tetramethyl-5-(2-methylbutan-2-yl)-10-azabicyclo[7.6.0]pentadeca-1(15),3,6,9,12-pentaene
SMILESCCC(C)C1=CC(C)/C=C2C(=N/C1)\C(C)/C=C\C(C)(C(C)(C)CC)/C=C\C\2C
InChIInChI=1S/C27H43N/c1-10-20(4)23-16-19(3)17-24-21(5)12-14-27(9,26(7,8)11-2)15-13-22(6)25(24)28-18-23/h12-17,19-22H,10-11,18H2,1-9H3/b14-12-,15-13-,23-16?,24-17-,28-25-
InChIKeyORYSQZNRNHXNOL-QRAAITMPSA-N
MW381.65 g/mol
LogP7.82
Rot. Bonds4

About (1Z,3Z,6Z)-12-butan-2-yl-2,5,8,14-tetramethyl-5-(2-methylbutan-2-yl)-10-azabicyclo[7.6.0]pentadeca-1(15),3,6,9,12-pentaene

(1Z,3Z,6Z)-12-butan-2-yl-2,5,8,14-tetramethyl-5-(2-methylbutan-2-yl)-10-azabicyclo[7.6.0]pentadeca-1(15),3,6,9,12-pentaene (PubChem CID 143347977) has the molecular formula C27H43N and a molecular weight of 381.65 g/mol. Its IUPAC name is (1Z,3Z,6Z)-12-butan-2-yl-2,5,8,14-tetramethyl-5-(2-methylbutan-2-yl)-10-azabicyclo[7.6.0]pentadeca-1(15),3,6,9,12-pentaene.

Molecular Properties

Compound Name(1Z,3Z,6Z)-12-butan-2-yl-2,5,8,14-tetramethyl-5-(2-methylbutan-2-yl)-10-azabicyclo[7.6.0]pentadeca-1(15),3,6,9,12-pentaene
PubChem CID143347977
Molecular FormulaC27H43N
Molecular Weight381.65 g/mol
Exact Mass381.34
IUPAC Name(1Z,3Z,6Z)-12-butan-2-yl-2,5,8,14-tetramethyl-5-(2-methylbutan-2-yl)-10-azabicyclo[7.6.0]pentadeca-1(15),3,6,9,12-pentaene
SMILESCCC(C)C1=CC(C)/C=C2C(=N/C1)\C(C)/C=C\C(C)(C(C)(C)CC)/C=C\C\2C
InChIInChI=1S/C27H43N/c1-10-20(4)23-16-19(3)17-24-21(5)12-14-27(9,26(7,8)11-2)15-13-22(6)25(24)28-18-23/h12-17,19-22H,10-11,18H2,1-9H3/b14-12-,15-13-,23-16?,24-17-,28-25-
InChIKeyORYSQZNRNHXNOL-QRAAITMPSA-N
XLogP7.82
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.65
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1Z,3Z,6Z)-12-butan-2-yl-2,5,8,14-tetramethyl-5-(2-methylbutan-2-yl)-10-azabicyclo[7.6.0]pentadeca-1(15),3,6,9,12-pentaene with MolForge

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Related Compounds

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CID 91138716
(8Z)-4,8-dimethyl-3,3a,4,7-tetrahydro-2H-cycloocta[b]pyrrole
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(3-Ethyl-3,4,5-trimethylhept-5-en-2-ylidene)-hexyl-methylazanium
CID 123423893
(3E,4E,7Z)-3-ethylidene-5,8-dimethyl-N-(4-methylhexyl)-6-methylideneundeca-4,7,9-trien-2-imine
CID 123541988
(5E,8Z)-6-tert-butyl-N-(2-cyclopropylpropyl)-2,4-dimethylcyclonona-2,5,8-trien-1-imine
CID 123975978
(1Z,6Z)-5,12-di(butan-2-yl)-2,5,8,14-tetramethyl-3,10-diazabicyclo[7.6.0]pentadeca-1(15),3,6,9,12-pentaene
CID 143347963
(1Z,6Z)-12-butan-2-yl-2,5,8,14-tetramethyl-5-(2-methylbutan-2-yl)-3,10-diazabicyclo[7.6.0]pentadeca-1(15),3,6,9,12-pentaene
CID 143347975
3,3-dimethyl-5-propan-2-yl-6-[(Z)-prop-1-enyl]-4,5-dihydro-2H-pyridine
CID 166663027
5-(2,2-dimethylhexan-3-yl)-2H-pyrrole
CID 164955738

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z,6Z)-12-butan-2-yl-2,5,8,14-tetramethyl-5-(2-methylbutan-2-yl)-10-azabicyclo[7.6.0]pentadeca-1(15),3,6,9,12-pentaene?
The IUPAC name of (1Z,3Z,6Z)-12-butan-2-yl-2,5,8,14-tetramethyl-5-(2-methylbutan-2-yl)-10-azabicyclo[7.6.0]pentadeca-1(15),3,6,9,12-pentaene (CID 143347977) is (1Z,3Z,6Z)-12-butan-2-yl-2,5,8,14-tetramethyl-5-(2-methylbutan-2-yl)-10-azabicyclo[7.6.0]pentadeca-1(15),3,6,9,12-pentaene.
What is the SMILES notation for (1Z,3Z,6Z)-12-butan-2-yl-2,5,8,14-tetramethyl-5-(2-methylbutan-2-yl)-10-azabicyclo[7.6.0]pentadeca-1(15),3,6,9,12-pentaene?
The canonical SMILES for (1Z,3Z,6Z)-12-butan-2-yl-2,5,8,14-tetramethyl-5-(2-methylbutan-2-yl)-10-azabicyclo[7.6.0]pentadeca-1(15),3,6,9,12-pentaene is CCC(C)C1=CC(C)/C=C2C(=N/C1)\C(C)/C=C\C(C)(C(C)(C)CC)/C=C\C\2C.
What is the InChIKey of (1Z,3Z,6Z)-12-butan-2-yl-2,5,8,14-tetramethyl-5-(2-methylbutan-2-yl)-10-azabicyclo[7.6.0]pentadeca-1(15),3,6,9,12-pentaene?
The InChIKey is ORYSQZNRNHXNOL-QRAAITMPSA-N. The full InChI is InChI=1S/C27H43N/c1-10-20(4)23-16-19(3)17-24-21(5)12-14-27(9,26(7,8)11-2)15-13-22(6)25(24)28-18-23/h12-17,19-22H,10-11,18H2,1-9H3/b14-12-,15-13-,23-16?,24-17-,28-25-.
What are the key properties of (1Z,3Z,6Z)-12-butan-2-yl-2,5,8,14-tetramethyl-5-(2-methylbutan-2-yl)-10-azabicyclo[7.6.0]pentadeca-1(15),3,6,9,12-pentaene?
(1Z,3Z,6Z)-12-butan-2-yl-2,5,8,14-tetramethyl-5-(2-methylbutan-2-yl)-10-azabicyclo[7.6.0]pentadeca-1(15),3,6,9,12-pentaene has a molecular weight of 381.65 g/mol, XLogP of 7.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z,6Z)-12-butan-2-yl-2,5,8,14-tetramethyl-5-(2-methylbutan-2-yl)-10-azabicyclo[7.6.0]pentadeca-1(15),3,6,9,12-pentaene is sourced from PubChem (CID 143347977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).