(6S)-5-methyl-7-[(4E)-5-methylidene-4-(4-methylpent-3-en-2-ylidene)-1H-imidazol-2-yl]-N-[3-(1-methylpiperidin-4-yl)propyl]-2,4-diazabicyclo[4.1.0]hepta-1(7),4-dien-3-imine

C25H36N6 — CID 163765240

IUPAC(6S)-5-methyl-7-[(4E)-5-methylidene-4-(4-methylpent-3-en-2-ylidene)-1H-imidazol-2-yl]-N-[3-(1-methylpiperidin-4-yl)propyl]-2,4-diazabicyclo[4.1.0]hepta-1(7),4-dien-3-imine
SMILESC=c1[nH]c(C2=C3N/C(=N/CCCC4CCN(C)CC4)N=C(C)[C@H]32)n/c1=C(\C)C=C(C)C
InChIInChI=1S/C25H36N6/c1-15(2)14-16(3)22-18(5)27-24(29-22)21-20-17(4)28-25(30-23(20)21)26-11-7-8-19-9-12-31(6)13-10-19/h14,19-20H,5,7-13H2,1-4,6H3,(H,26,30)(H,27,29)/b22-16+/t20-/m0/s1
InChIKeyMBRTWGCICULLHR-OFXNXBLFSA-N
MW420.61 g/mol
LogP2.84
Rot. Bonds6

About (6S)-5-methyl-7-[(4E)-5-methylidene-4-(4-methylpent-3-en-2-ylidene)-1H-imidazol-2-yl]-N-[3-(1-methylpiperidin-4-yl)propyl]-2,4-diazabicyclo[4.1.0]hepta-1(7),4-dien-3-imine

(6S)-5-methyl-7-[(4E)-5-methylidene-4-(4-methylpent-3-en-2-ylidene)-1H-imidazol-2-yl]-N-[3-(1-methylpiperidin-4-yl)propyl]-2,4-diazabicyclo[4.1.0]hepta-1(7),4-dien-3-imine (PubChem CID 163765240) has the molecular formula C25H36N6 and a molecular weight of 420.61 g/mol. Its IUPAC name is (6S)-5-methyl-7-[(4E)-5-methylidene-4-(4-methylpent-3-en-2-ylidene)-1H-imidazol-2-yl]-N-[3-(1-methylpiperidin-4-yl)propyl]-2,4-diazabicyclo[4.1.0]hepta-1(7),4-dien-3-imine.

Molecular Properties

Compound Name(6S)-5-methyl-7-[(4E)-5-methylidene-4-(4-methylpent-3-en-2-ylidene)-1H-imidazol-2-yl]-N-[3-(1-methylpiperidin-4-yl)propyl]-2,4-diazabicyclo[4.1.0]hepta-1(7),4-dien-3-imine
PubChem CID163765240
Molecular FormulaC25H36N6
Molecular Weight420.61 g/mol
Exact Mass420.30
IUPAC Name(6S)-5-methyl-7-[(4E)-5-methylidene-4-(4-methylpent-3-en-2-ylidene)-1H-imidazol-2-yl]-N-[3-(1-methylpiperidin-4-yl)propyl]-2,4-diazabicyclo[4.1.0]hepta-1(7),4-dien-3-imine
SMILESC=c1[nH]c(C2=C3N/C(=N/CCCC4CCN(C)CC4)N=C(C)[C@H]32)n/c1=C(\C)C=C(C)C
InChIInChI=1S/C25H36N6/c1-15(2)14-16(3)22-18(5)27-24(29-22)21-20-17(4)28-25(30-23(20)21)26-11-7-8-19-9-12-31(6)13-10-19/h14,19-20H,5,7-13H2,1-4,6H3,(H,26,30)(H,27,29)/b22-16+/t20-/m0/s1
InChIKeyMBRTWGCICULLHR-OFXNXBLFSA-N
XLogP2.84
TPSA68.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.61
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6S)-5-methyl-7-[(4E)-5-methylidene-4-(4-methylpent-3-en-2-ylidene)-1H-imidazol-2-yl]-N-[3-(1-methylpiperidin-4-yl)propyl]-2,4-diazabicyclo[4.1.0]hepta-1(7),4-dien-3-imine with MolForge

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Related Compounds

(2E,4E)-5-[6-(2,9-diazaspiro[4.5]decan-2-yl)-3,4-dihydro-2H-pyrido[3,4-b][1,4]diazepin-8-yl]-N,N-dimethylhepta-2,4,6-trien-2-amine
CID 132038667
(3E,5E,7Z)-3-N-[1-[(Z)-[(E,3Z)-5-(cyclopentylmethyl)-3-ethylidene-6-methylideneoct-4-en-2-ylidene]amino]ethenyl]-7-(3-imino-2-methyl-5-piperazin-1-ylcyclohexa-1,4-dien-1-yl)-3-N,6-dimethylnona-1,3,5,7-tetraene-2,3-diamine;ethane
CID 142407458
Methane;1-[3-methyl-6-[4-(2-methylpropyl)piperidin-1-yl]-2,3-dihydropyridin-4-yl]ethenamine;molecular hydrogen
CID 142583905
(3Z,5E)-6-(5-butan-2-yl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-7-methyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine;ethane
CID 144599709
1-[1-[[2-(C-ethyl-N-propylcarbonimidoyl)-5-hexan-3-yl-1,4-dihydropyrimidin-6-yl]methyl]piperidin-2-yl]ethenamine
CID 146182558
4-heptan-4-yl-2-(C-piperazin-1-yl-N-prop-1-en-2-ylcarbonimidoyl)cyclopenta-1,4-dien-1-amine
CID 166164453
2-(3-methylbutyl)-N-[(3Z)-3-[[(Z,3E)-6-methyl-3-(2-methylpropylidene)oct-4-en-2-ylidene]amino]hexa-1,3,5-trien-2-yl]-7-piperazin-1-yl-2,3-dihydroimidazo[1,2-a]pyridin-6-amine
CID 167066107
butane;(3E)-4-butan-2-yl-N-[(E)-but-1-enyl]-3-(1-piperazin-1-ylethylidene)pyrrol-2-amine;ethane;propane
CID 168184633
butane;(3E)-4-butan-2-yl-N-[(E)-but-1-enyl]-3-(1-piperazin-1-ylethylidene)pyrrol-2-amine;propane
CID 168184906
(3E)-4-butan-2-yl-N-[(E)-but-1-enyl]-3-[1-(3-methylpiperazin-1-yl)ethylidene]pyrrol-2-amine;ethane
CID 168185837
(3E)-N-[(E)-but-1-enyl]-4-cyclopropyl-3-(1-piperazin-1-ylethylidene)pyrrol-2-amine;ethane
CID 168186301
5-but-1-en-2-yl-N-[1-[(3S)-3-methylpyrrolidin-1-yl]ethenyl]-4-[(Z)-1-piperidin-4-ylprop-1-enyl]-1,3-dihydropyrrol-2-imine
CID 174025823

Frequently Asked Questions

What is the IUPAC name of (6S)-5-methyl-7-[(4E)-5-methylidene-4-(4-methylpent-3-en-2-ylidene)-1H-imidazol-2-yl]-N-[3-(1-methylpiperidin-4-yl)propyl]-2,4-diazabicyclo[4.1.0]hepta-1(7),4-dien-3-imine?
The IUPAC name of (6S)-5-methyl-7-[(4E)-5-methylidene-4-(4-methylpent-3-en-2-ylidene)-1H-imidazol-2-yl]-N-[3-(1-methylpiperidin-4-yl)propyl]-2,4-diazabicyclo[4.1.0]hepta-1(7),4-dien-3-imine (CID 163765240) is (6S)-5-methyl-7-[(4E)-5-methylidene-4-(4-methylpent-3-en-2-ylidene)-1H-imidazol-2-yl]-N-[3-(1-methylpiperidin-4-yl)propyl]-2,4-diazabicyclo[4.1.0]hepta-1(7),4-dien-3-imine.
What is the SMILES notation for (6S)-5-methyl-7-[(4E)-5-methylidene-4-(4-methylpent-3-en-2-ylidene)-1H-imidazol-2-yl]-N-[3-(1-methylpiperidin-4-yl)propyl]-2,4-diazabicyclo[4.1.0]hepta-1(7),4-dien-3-imine?
The canonical SMILES for (6S)-5-methyl-7-[(4E)-5-methylidene-4-(4-methylpent-3-en-2-ylidene)-1H-imidazol-2-yl]-N-[3-(1-methylpiperidin-4-yl)propyl]-2,4-diazabicyclo[4.1.0]hepta-1(7),4-dien-3-imine is C=c1[nH]c(C2=C3N/C(=N/CCCC4CCN(C)CC4)N=C(C)[C@H]32)n/c1=C(\C)C=C(C)C.
What is the InChIKey of (6S)-5-methyl-7-[(4E)-5-methylidene-4-(4-methylpent-3-en-2-ylidene)-1H-imidazol-2-yl]-N-[3-(1-methylpiperidin-4-yl)propyl]-2,4-diazabicyclo[4.1.0]hepta-1(7),4-dien-3-imine?
The InChIKey is MBRTWGCICULLHR-OFXNXBLFSA-N. The full InChI is InChI=1S/C25H36N6/c1-15(2)14-16(3)22-18(5)27-24(29-22)21-20-17(4)28-25(30-23(20)21)26-11-7-8-19-9-12-31(6)13-10-19/h14,19-20H,5,7-13H2,1-4,6H3,(H,26,30)(H,27,29)/b22-16+/t20-/m0/s1.
What are the key properties of (6S)-5-methyl-7-[(4E)-5-methylidene-4-(4-methylpent-3-en-2-ylidene)-1H-imidazol-2-yl]-N-[3-(1-methylpiperidin-4-yl)propyl]-2,4-diazabicyclo[4.1.0]hepta-1(7),4-dien-3-imine?
(6S)-5-methyl-7-[(4E)-5-methylidene-4-(4-methylpent-3-en-2-ylidene)-1H-imidazol-2-yl]-N-[3-(1-methylpiperidin-4-yl)propyl]-2,4-diazabicyclo[4.1.0]hepta-1(7),4-dien-3-imine has a molecular weight of 420.61 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-methyl-7-[(4E)-5-methylidene-4-(4-methylpent-3-en-2-ylidene)-1H-imidazol-2-yl]-N-[3-(1-methylpiperidin-4-yl)propyl]-2,4-diazabicyclo[4.1.0]hepta-1(7),4-dien-3-imine is sourced from PubChem (CID 163765240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).