2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[6-methylimino-1-[(E)-prop-1-enyl]-3-pyridinyl]phenol;propane

C29H40N6O — CID 156887983

IUPAC2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[6-methylimino-1-[(E)-prop-1-enyl]-3-pyridinyl]phenol;propane
SMILESC/C=C/n1cc(-c2ccc(C3=NN=C(N4CCNCC4)CC(CC)=C3)c(O)c2)cc/c1=N\C.CCC
InChIInChI=1S/C26H32N6O.C3H8/c1-4-12-32-18-21(7-9-25(32)27-3)20-6-8-22(24(33)17-20)23-15-19(5-2)16-26(30-29-23)31-13-10-28-11-14-31;1-3-2/h4,6-9,12,15,17-18,28,33H,5,10-11,13-14,16H2,1-3H3;3H2,1-2H3/b12-4+,27-25+;
InChIKeyHLNVBAGQMFSGBR-NWEVLOAESA-N
MW488.68 g/mol
LogP5.05
Rot. Bonds4

About 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[6-methylimino-1-[(E)-prop-1-enyl]-3-pyridinyl]phenol;propane

2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[6-methylimino-1-[(E)-prop-1-enyl]-3-pyridinyl]phenol;propane (PubChem CID 156887983) has the molecular formula C29H40N6O and a molecular weight of 488.68 g/mol. Its IUPAC name is 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[6-methylimino-1-[(E)-prop-1-enyl]-3-pyridinyl]phenol;propane.

Molecular Properties

Compound Name2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[6-methylimino-1-[(E)-prop-1-enyl]-3-pyridinyl]phenol;propane
PubChem CID156887983
Molecular FormulaC29H40N6O
Molecular Weight488.68 g/mol
Exact Mass488.33
IUPAC Name2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[6-methylimino-1-[(E)-prop-1-enyl]-3-pyridinyl]phenol;propane
SMILESC/C=C/n1cc(-c2ccc(C3=NN=C(N4CCNCC4)CC(CC)=C3)c(O)c2)cc/c1=N\C.CCC
InChIInChI=1S/C26H32N6O.C3H8/c1-4-12-32-18-21(7-9-25(32)27-3)20-6-8-22(24(33)17-20)23-15-19(5-2)16-26(30-29-23)31-13-10-28-11-14-31;1-3-2/h4,6-9,12,15,17-18,28,33H,5,10-11,13-14,16H2,1-3H3;3H2,1-2H3/b12-4+,27-25+;
InChIKeyHLNVBAGQMFSGBR-NWEVLOAESA-N
XLogP5.05
TPSA77.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Related Compounds

2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-(5-methyl-1-propylpyrazol-4-yl)phenol
CID 156887595
(Z)-2-[4-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-3-hydroxyphenyl]-N-methylpent-2-enimidoyl fluoride
CID 156887871
2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[(E)-3-fluoro-1-methyliminopent-2-en-2-yl]phenol
CID 156887475
2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-imidazol-1-ylphenol;propane
CID 156887737
5-[(3E)-5,6-bis(methylimino)hepta-1,3-dien-3-yl]-2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)phenol;ethane
CID 156887386
2-[5-ethyl-3-(3-ethylpiperazin-1-yl)-4H-diazepin-7-yl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol
CID 156887994
2-[3-[(3aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol
CID 153348595
5-[3-ethyl-4-[5-ethyl-3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4H-diazepin-7-yl]phenyl]-1-methylpyrazolo[3,4-b]pyridine
CID 153348631
2-(4-chlorophenyl)-4-piperazin-1-yl-6-propylpyrimidine
CID 56766948
1-[4-(4-ethylphenyl)phenyl]piperazine
CID 82092038
2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-(8-ethyl-2-methylimidazo[1,2-a]pyridin-6-yl)phenol
CID 156887697
2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenol
CID 156887987

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[6-methylimino-1-[(E)-prop-1-enyl]-3-pyridinyl]phenol;propane?
The IUPAC name of 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[6-methylimino-1-[(E)-prop-1-enyl]-3-pyridinyl]phenol;propane (CID 156887983) is 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[6-methylimino-1-[(E)-prop-1-enyl]-3-pyridinyl]phenol;propane.
What is the SMILES notation for 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[6-methylimino-1-[(E)-prop-1-enyl]-3-pyridinyl]phenol;propane?
The canonical SMILES for 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[6-methylimino-1-[(E)-prop-1-enyl]-3-pyridinyl]phenol;propane is C/C=C/n1cc(-c2ccc(C3=NN=C(N4CCNCC4)CC(CC)=C3)c(O)c2)cc/c1=N\C.CCC.
What is the InChIKey of 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[6-methylimino-1-[(E)-prop-1-enyl]-3-pyridinyl]phenol;propane?
The InChIKey is HLNVBAGQMFSGBR-NWEVLOAESA-N. The full InChI is InChI=1S/C26H32N6O.C3H8/c1-4-12-32-18-21(7-9-25(32)27-3)20-6-8-22(24(33)17-20)23-15-19(5-2)16-26(30-29-23)31-13-10-28-11-14-31;1-3-2/h4,6-9,12,15,17-18,28,33H,5,10-11,13-14,16H2,1-3H3;3H2,1-2H3/b12-4+,27-25+;.
What are the key properties of 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[6-methylimino-1-[(E)-prop-1-enyl]-3-pyridinyl]phenol;propane?
2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[6-methylimino-1-[(E)-prop-1-enyl]-3-pyridinyl]phenol;propane has a molecular weight of 488.68 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[6-methylimino-1-[(E)-prop-1-enyl]-3-pyridinyl]phenol;propane is sourced from PubChem (CID 156887983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).