(Z)-N-(4,5-dihydropyrimido[5,4-b]indol-3-yl)-1-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanimine

C20H22N4 — CID 7390634

IUPAC(Z)-N-(4,5-dihydropyrimido[5,4-b]indol-3-yl)-1-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanimine
SMILESCC1(C)[C@@H]2CC=C(/C=N\N3C=Nc4c([nH]c5ccccc45)C3)[C@@H]1C2
InChIInChI=1S/C20H22N4/c1-20(2)14-8-7-13(16(20)9-14)10-22-24-11-18-19(21-12-24)15-5-3-4-6-17(15)23-18/h3-7,10,12,14,16,23H,8-9,11H2,1-2H3/b22-10-/t14-,16+/m1/s1
InChIKeySTNFZOMPBNSKOK-ZAXTWLDJSA-N
MW318.42 g/mol
LogP4.62
Rot. Bonds2

About (Z)-N-(4,5-dihydropyrimido[5,4-b]indol-3-yl)-1-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanimine

(Z)-N-(4,5-dihydropyrimido[5,4-b]indol-3-yl)-1-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanimine (PubChem CID 7390634) has the molecular formula C20H22N4 and a molecular weight of 318.42 g/mol. Its IUPAC name is (Z)-N-(4,5-dihydropyrimido[5,4-b]indol-3-yl)-1-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanimine.

Molecular Properties

Compound Name(Z)-N-(4,5-dihydropyrimido[5,4-b]indol-3-yl)-1-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanimine
PubChem CID7390634
Molecular FormulaC20H22N4
Molecular Weight318.42 g/mol
Exact Mass318.18
IUPAC Name(Z)-N-(4,5-dihydropyrimido[5,4-b]indol-3-yl)-1-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanimine
SMILESCC1(C)[C@@H]2CC=C(/C=N\N3C=Nc4c([nH]c5ccccc45)C3)[C@@H]1C2
InChIInChI=1S/C20H22N4/c1-20(2)14-8-7-13(16(20)9-14)10-22-24-11-18-19(21-12-24)15-5-3-4-6-17(15)23-18/h3-7,10,12,14,16,23H,8-9,11H2,1-2H3/b22-10-/t14-,16+/m1/s1
InChIKeySTNFZOMPBNSKOK-ZAXTWLDJSA-N
XLogP4.62
TPSA43.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(4,5-dihydropyrimido[5,4-b]indol-3-yl)-1-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanimine
CID 5420946
8-bromo-3-[(Z)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 7006039
3-(2-chlorophenyl)-4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 129449386
4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 129449665
3-[(2Z)-2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136914740
(3E)-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]-1H-indol-2-one
CID 2422561
3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-(2-nitrophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23912543
N-[(Z)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]cyclopropanecarboxamide
CID 11919594
6-[2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]pyridine-3-sulfonamide
CID 129432077
N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-1-(4-nitrophenyl)methanesulfonamide
CID 75364517
3-[(Z)-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 5417016
N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,4-dinitroaniline
CID 129449658

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4,5-dihydropyrimido[5,4-b]indol-3-yl)-1-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanimine?
The IUPAC name of (Z)-N-(4,5-dihydropyrimido[5,4-b]indol-3-yl)-1-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanimine (CID 7390634) is (Z)-N-(4,5-dihydropyrimido[5,4-b]indol-3-yl)-1-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanimine.
What is the SMILES notation for (Z)-N-(4,5-dihydropyrimido[5,4-b]indol-3-yl)-1-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanimine?
The canonical SMILES for (Z)-N-(4,5-dihydropyrimido[5,4-b]indol-3-yl)-1-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanimine is CC1(C)[C@@H]2CC=C(/C=N\N3C=Nc4c([nH]c5ccccc45)C3)[C@@H]1C2.
What is the InChIKey of (Z)-N-(4,5-dihydropyrimido[5,4-b]indol-3-yl)-1-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanimine?
The InChIKey is STNFZOMPBNSKOK-ZAXTWLDJSA-N. The full InChI is InChI=1S/C20H22N4/c1-20(2)14-8-7-13(16(20)9-14)10-22-24-11-18-19(21-12-24)15-5-3-4-6-17(15)23-18/h3-7,10,12,14,16,23H,8-9,11H2,1-2H3/b22-10-/t14-,16+/m1/s1.
What are the key properties of (Z)-N-(4,5-dihydropyrimido[5,4-b]indol-3-yl)-1-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanimine?
(Z)-N-(4,5-dihydropyrimido[5,4-b]indol-3-yl)-1-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanimine has a molecular weight of 318.42 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4,5-dihydropyrimido[5,4-b]indol-3-yl)-1-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanimine is sourced from PubChem (CID 7390634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).