6-[(3Z,5Z)-2,3-dichlorohepta-1,3,5-trien-4-yl]oxy-2-[4-[(1S)-1-methyl-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-1-azacyclohepta-2,4,5,7-tetraene

C30H33Cl2NO — CID 139524271

IUPAC6-[(3Z,5Z)-2,3-dichlorohepta-1,3,5-trien-4-yl]oxy-2-[4-[(1S)-1-methyl-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-1-azacyclohepta-2,4,5,7-tetraene
SMILESC=C(CCC1(CCC)Cc2ccccc2[C@H]1C)C1=CC=C=C(OC(/C=C\C)=C(\Cl)C(=C)Cl)C=N1
InChIInChI=1S/C30H33Cl2NO/c1-6-11-28(29(32)23(5)31)34-25-13-10-15-27(33-20-25)21(3)16-18-30(17-7-2)19-24-12-8-9-14-26(24)22(30)4/h6,8-12,14-15,20,22H,3,5,7,16-19H2,1-2,4H3/b11-6-,29-28-/t22-,30?/m1/s1
InChIKeyKSRINNGNSUFRJR-COBQPPBMSA-N
MW494.51 g/mol
LogP9.27
Rot. Bonds10

About 6-[(3Z,5Z)-2,3-dichlorohepta-1,3,5-trien-4-yl]oxy-2-[4-[(1S)-1-methyl-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-1-azacyclohepta-2,4,5,7-tetraene

6-[(3Z,5Z)-2,3-dichlorohepta-1,3,5-trien-4-yl]oxy-2-[4-[(1S)-1-methyl-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-1-azacyclohepta-2,4,5,7-tetraene (PubChem CID 139524271) has the molecular formula C30H33Cl2NO and a molecular weight of 494.51 g/mol. Its IUPAC name is 6-[(3Z,5Z)-2,3-dichlorohepta-1,3,5-trien-4-yl]oxy-2-[4-[(1S)-1-methyl-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-1-azacyclohepta-2,4,5,7-tetraene.

Molecular Properties

Compound Name6-[(3Z,5Z)-2,3-dichlorohepta-1,3,5-trien-4-yl]oxy-2-[4-[(1S)-1-methyl-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-1-azacyclohepta-2,4,5,7-tetraene
PubChem CID139524271
Molecular FormulaC30H33Cl2NO
Molecular Weight494.51 g/mol
Exact Mass493.19
IUPAC Name6-[(3Z,5Z)-2,3-dichlorohepta-1,3,5-trien-4-yl]oxy-2-[4-[(1S)-1-methyl-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-1-azacyclohepta-2,4,5,7-tetraene
SMILESC=C(CCC1(CCC)Cc2ccccc2[C@H]1C)C1=CC=C=C(OC(/C=C\C)=C(\Cl)C(=C)Cl)C=N1
InChIInChI=1S/C30H33Cl2NO/c1-6-11-28(29(32)23(5)31)34-25-13-10-15-27(33-20-25)21(3)16-18-30(17-7-2)19-24-12-8-9-14-26(24)22(30)4/h6,8-12,14-15,20,22H,3,5,7,16-19H2,1-2,4H3/b11-6-,29-28-/t22-,30?/m1/s1
InChIKeyKSRINNGNSUFRJR-COBQPPBMSA-N
XLogP9.27
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 6-[(3Z,5Z)-2,3-dichlorohepta-1,3,5-trien-4-yl]oxy-2-[4-[(1S)-1-methyl-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-1-azacyclohepta-2,4,5,7-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;2-ethyl-1-methyl-2-propyl-1,3-dihydroindene;methane
CID 155690390
tert-butyl acetate;2-butyl-1-methyl-2-propyl-1,3-dihydroindene;2-methylpropane-2-thiol
CID 155703031
2,2-dipropyl-1,3-dihydroinden-1-amine
CID 156711835
(1S)-2-[3-(7-ethenylimino-3-methyl-6-prop-1-en-2-yl-1-azacyclohepta-2,4,5-trien-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-amine
CID 176536616
tert-butyl N-[(1S)-2-[(Z)-3-methylidene-4-[2-(2-phenylethylsulfanyl)prop-2-enylideneamino]hex-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate
CID 139524326
(1S)-2,2-diethyl-1,3-dihydroinden-1-amine
CID 139524434
(1R,2R)-1-methyl-2-phenyl-1,3-dihydroinden-2-ol
CID 14449205
N-ethoxy-2,2-dimethyl-1,3-dihydroinden-1-amine
CID 82814561
(17S)-9-[(E)-but-2-enyl]-17-methyl-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene
CID 101397838
3,3-dipropyl-4H-quinoline
CID 57293485
(1R,2R)-1,2-dichloro-2-methyl-1,3-dihydroindene
CID 146168714
diethyl 2-[(1R,2R)-2-formyl-2,3-dihydro-1H-inden-1-yl]propanedioate
CID 11623641

Frequently Asked Questions

What is the IUPAC name of 6-[(3Z,5Z)-2,3-dichlorohepta-1,3,5-trien-4-yl]oxy-2-[4-[(1S)-1-methyl-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-1-azacyclohepta-2,4,5,7-tetraene?
The IUPAC name of 6-[(3Z,5Z)-2,3-dichlorohepta-1,3,5-trien-4-yl]oxy-2-[4-[(1S)-1-methyl-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-1-azacyclohepta-2,4,5,7-tetraene (CID 139524271) is 6-[(3Z,5Z)-2,3-dichlorohepta-1,3,5-trien-4-yl]oxy-2-[4-[(1S)-1-methyl-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-1-azacyclohepta-2,4,5,7-tetraene.
What is the SMILES notation for 6-[(3Z,5Z)-2,3-dichlorohepta-1,3,5-trien-4-yl]oxy-2-[4-[(1S)-1-methyl-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-1-azacyclohepta-2,4,5,7-tetraene?
The canonical SMILES for 6-[(3Z,5Z)-2,3-dichlorohepta-1,3,5-trien-4-yl]oxy-2-[4-[(1S)-1-methyl-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-1-azacyclohepta-2,4,5,7-tetraene is C=C(CCC1(CCC)Cc2ccccc2[C@H]1C)C1=CC=C=C(OC(/C=C\C)=C(\Cl)C(=C)Cl)C=N1.
What is the InChIKey of 6-[(3Z,5Z)-2,3-dichlorohepta-1,3,5-trien-4-yl]oxy-2-[4-[(1S)-1-methyl-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-1-azacyclohepta-2,4,5,7-tetraene?
The InChIKey is KSRINNGNSUFRJR-COBQPPBMSA-N. The full InChI is InChI=1S/C30H33Cl2NO/c1-6-11-28(29(32)23(5)31)34-25-13-10-15-27(33-20-25)21(3)16-18-30(17-7-2)19-24-12-8-9-14-26(24)22(30)4/h6,8-12,14-15,20,22H,3,5,7,16-19H2,1-2,4H3/b11-6-,29-28-/t22-,30?/m1/s1.
What are the key properties of 6-[(3Z,5Z)-2,3-dichlorohepta-1,3,5-trien-4-yl]oxy-2-[4-[(1S)-1-methyl-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-1-azacyclohepta-2,4,5,7-tetraene?
6-[(3Z,5Z)-2,3-dichlorohepta-1,3,5-trien-4-yl]oxy-2-[4-[(1S)-1-methyl-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-1-azacyclohepta-2,4,5,7-tetraene has a molecular weight of 494.51 g/mol, XLogP of 9.27, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3Z,5Z)-2,3-dichlorohepta-1,3,5-trien-4-yl]oxy-2-[4-[(1S)-1-methyl-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-1-azacyclohepta-2,4,5,7-tetraene is sourced from PubChem (CID 139524271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).