N-[4-[(3aS,4S,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-phenylmethanimine

C26H24N2 — CID 1249939

IUPACN-[4-[(3aS,4S,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-phenylmethanimine
SMILESCc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(/N=C/c3ccccc3)cc1)N2
InChIInChI=1S/C26H24N2/c1-18-10-15-25-24(16-18)22-8-5-9-23(22)26(28-25)20-11-13-21(14-12-20)27-17-19-6-3-2-4-7-19/h2-8,10-17,22-23,26,28H,9H2,1H3/b27-17+/t22-,23+,26-/m1/s1
InChIKeyQLXPYLKCHCENEO-JXKQBYIGSA-N
MW364.49 g/mol
LogP6.57
Rot. Bonds3

About N-[4-[(3aS,4S,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-phenylmethanimine

N-[4-[(3aS,4S,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-phenylmethanimine (PubChem CID 1249939) has the molecular formula C26H24N2 and a molecular weight of 364.49 g/mol. Its IUPAC name is N-[4-[(3aS,4S,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-phenylmethanimine.

Molecular Properties

Compound NameN-[4-[(3aS,4S,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-phenylmethanimine
PubChem CID1249939
Molecular FormulaC26H24N2
Molecular Weight364.49 g/mol
Exact Mass364.19
IUPAC NameN-[4-[(3aS,4S,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-phenylmethanimine
SMILESCc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(/N=C/c3ccccc3)cc1)N2
InChIInChI=1S/C26H24N2/c1-18-10-15-25-24(16-18)22-8-5-9-23(22)26(28-25)20-11-13-21(14-12-20)27-17-19-6-3-2-4-7-19/h2-8,10-17,22-23,26,28H,9H2,1H3/b27-17+/t22-,23+,26-/m1/s1
InChIKeyQLXPYLKCHCENEO-JXKQBYIGSA-N
XLogP6.57
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenyl]iminomethyl]phenol
CID 4129283
N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(4-nitrophenyl)methanimine
CID 7122833
N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(3-nitrophenyl)methanimine
CID 7122837
N-[4-(8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenyl]-1-(3-nitrophenyl)methanimine
CID 5035774
4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromophenol
CID 137065663
4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-chloro-6-ethoxyphenol
CID 137065512
4-[[4-[(3aR,4R,9bS)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxyphenol
CID 137065539
4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxy-6-iodophenol
CID 137065506
4-[[4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-chloro-6-methoxyphenol
CID 137065436
2-[[4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]phenol
CID 135677533
(3aS,4S,9bR)-8-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 749932
4-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-bromo-6-methoxyphenol
CID 137065499

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3aS,4S,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-phenylmethanimine?
The IUPAC name of N-[4-[(3aS,4S,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-phenylmethanimine (CID 1249939) is N-[4-[(3aS,4S,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-phenylmethanimine.
What is the SMILES notation for N-[4-[(3aS,4S,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-phenylmethanimine?
The canonical SMILES for N-[4-[(3aS,4S,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-phenylmethanimine is Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(/N=C/c3ccccc3)cc1)N2.
What is the InChIKey of N-[4-[(3aS,4S,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-phenylmethanimine?
The InChIKey is QLXPYLKCHCENEO-JXKQBYIGSA-N. The full InChI is InChI=1S/C26H24N2/c1-18-10-15-25-24(16-18)22-8-5-9-23(22)26(28-25)20-11-13-21(14-12-20)27-17-19-6-3-2-4-7-19/h2-8,10-17,22-23,26,28H,9H2,1H3/b27-17+/t22-,23+,26-/m1/s1.
What are the key properties of N-[4-[(3aS,4S,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-phenylmethanimine?
N-[4-[(3aS,4S,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-phenylmethanimine has a molecular weight of 364.49 g/mol, XLogP of 6.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3aS,4S,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-phenylmethanimine is sourced from PubChem (CID 1249939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).