(3Z,5Z)-N-[4-[[3-bromo-5-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]amino]butyl]-5-methylocta-3,5,7-trienamide;propane

C30H46BrN5O — CID 143441928

IUPAC(3Z,5Z)-N-[4-[[3-bromo-5-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]amino]butyl]-5-methylocta-3,5,7-trienamide;propane
SMILESC=C/C=C(C)\C=C/CC(=O)NCCCCNC1CCC(/C(C)=C(C)/C=C\C)=Nc2c(Br)cnn21.CCC
InChIInChI=1S/C27H38BrN5O.C3H8/c1-6-11-20(3)13-10-14-26(34)30-18-9-8-17-29-25-16-15-24(22(5)21(4)12-7-2)32-27-23(28)19-31-33(25)27;1-3-2/h6-7,10-13,19,25,29H,1,8-9,14-18H2,2-5H3,(H,30,34);3H2,1-2H3/b12-7-,13-10-,20-11-,22-21+;
InChIKeyGVWOTSNVZIZUOM-WCAATFBKSA-N
MW572.64 g/mol
LogP7.90
Rot. Bonds12

About (3Z,5Z)-N-[4-[[3-bromo-5-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]amino]butyl]-5-methylocta-3,5,7-trienamide;propane

(3Z,5Z)-N-[4-[[3-bromo-5-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]amino]butyl]-5-methylocta-3,5,7-trienamide;propane (PubChem CID 143441928) has the molecular formula C30H46BrN5O and a molecular weight of 572.64 g/mol. Its IUPAC name is (3Z,5Z)-N-[4-[[3-bromo-5-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]amino]butyl]-5-methylocta-3,5,7-trienamide;propane.

Molecular Properties

Compound Name(3Z,5Z)-N-[4-[[3-bromo-5-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]amino]butyl]-5-methylocta-3,5,7-trienamide;propane
PubChem CID143441928
Molecular FormulaC30H46BrN5O
Molecular Weight572.64 g/mol
Exact Mass571.29
IUPAC Name(3Z,5Z)-N-[4-[[3-bromo-5-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]amino]butyl]-5-methylocta-3,5,7-trienamide;propane
SMILESC=C/C=C(C)\C=C/CC(=O)NCCCCNC1CCC(/C(C)=C(C)/C=C\C)=Nc2c(Br)cnn21.CCC
InChIInChI=1S/C27H38BrN5O.C3H8/c1-6-11-20(3)13-10-14-26(34)30-18-9-8-17-29-25-16-15-24(22(5)21(4)12-7-2)32-27-23(28)19-31-33(25)27;1-3-2/h6-7,10-13,19,25,29H,1,8-9,14-18H2,2-5H3,(H,30,34);3H2,1-2H3/b12-7-,13-10-,20-11-,22-21+;
InChIKeyGVWOTSNVZIZUOM-WCAATFBKSA-N
XLogP7.90
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3Z,5Z)-N-[4-[[3-bromo-5-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]amino]butyl]-5-methylocta-3,5,7-trienamide;propane 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

3-[[(Z)-but-1-enyl]amino]-N-[4-[1-[4-methyl-5-(methylideneamino)pyrazol-1-yl]ethylamino]butyl]butanamide;ethane;1-ethyl-2-methylcyclohexa-1,3-diene
CID 143090475
N'-[1-[4-bromo-5-[(E)-1-(2-methylcyclohepta-1,3,6-trien-1-yl)ethylideneamino]pyrazol-1-yl]ethyl]-N-methylbutane-1,4-diamine;6-[(2Z)-2-ethenylpenta-2,4-dienylidene]cyclohepta-1,3-diene
CID 143441839
N'-[1-[4-bromo-5-[(E)-1-(2-methylcyclohepta-1,3,6-trien-1-yl)ethylideneamino]pyrazol-1-yl]ethyl]-N-methylbutane-1,4-diamine
CID 143441840
(3Z,5Z)-N-[4-[[3-bromo-5-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]amino]butyl]-5-methylocta-3,5,7-trienamide
CID 143441929

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-N-[4-[[3-bromo-5-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]amino]butyl]-5-methylocta-3,5,7-trienamide;propane?
The IUPAC name of (3Z,5Z)-N-[4-[[3-bromo-5-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]amino]butyl]-5-methylocta-3,5,7-trienamide;propane (CID 143441928) is (3Z,5Z)-N-[4-[[3-bromo-5-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]amino]butyl]-5-methylocta-3,5,7-trienamide;propane.
What is the SMILES notation for (3Z,5Z)-N-[4-[[3-bromo-5-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]amino]butyl]-5-methylocta-3,5,7-trienamide;propane?
The canonical SMILES for (3Z,5Z)-N-[4-[[3-bromo-5-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]amino]butyl]-5-methylocta-3,5,7-trienamide;propane is C=C/C=C(C)\C=C/CC(=O)NCCCCNC1CCC(/C(C)=C(C)/C=C\C)=Nc2c(Br)cnn21.CCC.
What is the InChIKey of (3Z,5Z)-N-[4-[[3-bromo-5-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]amino]butyl]-5-methylocta-3,5,7-trienamide;propane?
The InChIKey is GVWOTSNVZIZUOM-WCAATFBKSA-N. The full InChI is InChI=1S/C27H38BrN5O.C3H8/c1-6-11-20(3)13-10-14-26(34)30-18-9-8-17-29-25-16-15-24(22(5)21(4)12-7-2)32-27-23(28)19-31-33(25)27;1-3-2/h6-7,10-13,19,25,29H,1,8-9,14-18H2,2-5H3,(H,30,34);3H2,1-2H3/b12-7-,13-10-,20-11-,22-21+;.
What are the key properties of (3Z,5Z)-N-[4-[[3-bromo-5-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]amino]butyl]-5-methylocta-3,5,7-trienamide;propane?
(3Z,5Z)-N-[4-[[3-bromo-5-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]amino]butyl]-5-methylocta-3,5,7-trienamide;propane has a molecular weight of 572.64 g/mol, XLogP of 7.90, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-N-[4-[[3-bromo-5-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]amino]butyl]-5-methylocta-3,5,7-trienamide;propane is sourced from PubChem (CID 143441928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).