cyclohexane;ethene;6-[(6-methyl-2,3-dihydropyridin-3-yl)methyl]-4-methylidene-6a,7,8,9,10,10a-hexahydro-3H-benzo[h]quinazoline

C28H41N3 — CID 145366485

IUPACcyclohexane;ethene;6-[(6-methyl-2,3-dihydropyridin-3-yl)methyl]-4-methylidene-6a,7,8,9,10,10a-hexahydro-3H-benzo[h]quinazoline
SMILESC1CCCCC1.C=C.C=C1NC=NC2=C1C=C(CC1C=CC(C)=NC1)C1CCCCC21
InChIInChI=1S/C20H25N3.C6H12.C2H4/c1-13-7-8-15(11-21-13)9-16-10-19-14(2)22-12-23-20(19)18-6-4-3-5-17(16)18;1-2-4-6-5-3-1;1-2/h7-8,10,12,15,17-18H,2-6,9,11H2,1H3,(H,22,23);1-6H2;1-2H2
InChIKeyQHPQEGMEJQRMNV-UHFFFAOYSA-N
MW419.66 g/mol
LogP7.31
Rot. Bonds2

About cyclohexane;ethene;6-[(6-methyl-2,3-dihydropyridin-3-yl)methyl]-4-methylidene-6a,7,8,9,10,10a-hexahydro-3H-benzo[h]quinazoline

cyclohexane;ethene;6-[(6-methyl-2,3-dihydropyridin-3-yl)methyl]-4-methylidene-6a,7,8,9,10,10a-hexahydro-3H-benzo[h]quinazoline (PubChem CID 145366485) has the molecular formula C28H41N3 and a molecular weight of 419.66 g/mol. Its IUPAC name is cyclohexane;ethene;6-[(6-methyl-2,3-dihydropyridin-3-yl)methyl]-4-methylidene-6a,7,8,9,10,10a-hexahydro-3H-benzo[h]quinazoline.

Molecular Properties

Compound Namecyclohexane;ethene;6-[(6-methyl-2,3-dihydropyridin-3-yl)methyl]-4-methylidene-6a,7,8,9,10,10a-hexahydro-3H-benzo[h]quinazoline
PubChem CID145366485
Molecular FormulaC28H41N3
Molecular Weight419.66 g/mol
Exact Mass419.33
IUPAC Namecyclohexane;ethene;6-[(6-methyl-2,3-dihydropyridin-3-yl)methyl]-4-methylidene-6a,7,8,9,10,10a-hexahydro-3H-benzo[h]quinazoline
SMILESC1CCCCC1.C=C.C=C1NC=NC2=C1C=C(CC1C=CC(C)=NC1)C1CCCCC21
InChIInChI=1S/C20H25N3.C6H12.C2H4/c1-13-7-8-15(11-21-13)9-16-10-19-14(2)22-12-23-20(19)18-6-4-3-5-17(16)18;1-2-4-6-5-3-1;1-2/h7-8,10,12,15,17-18H,2-6,9,11H2,1H3,(H,22,23);1-6H2;1-2H2
InChIKeyQHPQEGMEJQRMNV-UHFFFAOYSA-N
XLogP7.31
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.66
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexane;ethene;6-[(6-methyl-2,3-dihydropyridin-3-yl)methyl]-4-methylidene-6a,7,8,9,10,10a-hexahydro-3H-benzo[h]quinazoline?
The IUPAC name of cyclohexane;ethene;6-[(6-methyl-2,3-dihydropyridin-3-yl)methyl]-4-methylidene-6a,7,8,9,10,10a-hexahydro-3H-benzo[h]quinazoline (CID 145366485) is cyclohexane;ethene;6-[(6-methyl-2,3-dihydropyridin-3-yl)methyl]-4-methylidene-6a,7,8,9,10,10a-hexahydro-3H-benzo[h]quinazoline.
What is the SMILES notation for cyclohexane;ethene;6-[(6-methyl-2,3-dihydropyridin-3-yl)methyl]-4-methylidene-6a,7,8,9,10,10a-hexahydro-3H-benzo[h]quinazoline?
The canonical SMILES for cyclohexane;ethene;6-[(6-methyl-2,3-dihydropyridin-3-yl)methyl]-4-methylidene-6a,7,8,9,10,10a-hexahydro-3H-benzo[h]quinazoline is C1CCCCC1.C=C.C=C1NC=NC2=C1C=C(CC1C=CC(C)=NC1)C1CCCCC21.
What is the InChIKey of cyclohexane;ethene;6-[(6-methyl-2,3-dihydropyridin-3-yl)methyl]-4-methylidene-6a,7,8,9,10,10a-hexahydro-3H-benzo[h]quinazoline?
The InChIKey is QHPQEGMEJQRMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3.C6H12.C2H4/c1-13-7-8-15(11-21-13)9-16-10-19-14(2)22-12-23-20(19)18-6-4-3-5-17(16)18;1-2-4-6-5-3-1;1-2/h7-8,10,12,15,17-18H,2-6,9,11H2,1H3,(H,22,23);1-6H2;1-2H2.
What are the key properties of cyclohexane;ethene;6-[(6-methyl-2,3-dihydropyridin-3-yl)methyl]-4-methylidene-6a,7,8,9,10,10a-hexahydro-3H-benzo[h]quinazoline?
cyclohexane;ethene;6-[(6-methyl-2,3-dihydropyridin-3-yl)methyl]-4-methylidene-6a,7,8,9,10,10a-hexahydro-3H-benzo[h]quinazoline has a molecular weight of 419.66 g/mol, XLogP of 7.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;ethene;6-[(6-methyl-2,3-dihydropyridin-3-yl)methyl]-4-methylidene-6a,7,8,9,10,10a-hexahydro-3H-benzo[h]quinazoline is sourced from PubChem (CID 145366485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).