(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

C27H38BrN5O — CID 143441929

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
SMILESC=C/C=C(C)\C=C/CC(=O)NCCCCNC1CCC(/C(C)=C(C)/C=C\C)=Nc2c(Br)cnn21
InChIInChI=1S/C27H38BrN5O/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/h6-7,10-13,19,25,29H,1,8-9,14-18H2,2-5H3,(H,30,34)/b12-7-,13-10-,20-11-,22-21+
InChIKeyRENIDBIQXISUJR-CZBHHJDJSA-N
MW528.54 g/mol
LogP6.49
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

(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 (PubChem CID 143441929) has the molecular formula C27H38BrN5O and a molecular weight of 528.54 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.

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
PubChem CID143441929
Molecular FormulaC27H38BrN5O
Molecular Weight528.54 g/mol
Exact Mass527.23
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
SMILESC=C/C=C(C)\C=C/CC(=O)NCCCCNC1CCC(/C(C)=C(C)/C=C\C)=Nc2c(Br)cnn21
InChIInChI=1S/C27H38BrN5O/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/h6-7,10-13,19,25,29H,1,8-9,14-18H2,2-5H3,(H,30,34)/b12-7-,13-10-,20-11-,22-21+
InChIKeyRENIDBIQXISUJR-CZBHHJDJSA-N
XLogP6.49
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.54
LogP ≤ 56.49
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 with MolForge

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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?
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 (CID 143441929) 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.
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?
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 is C=C/C=C(C)\C=C/CC(=O)NCCCCNC1CCC(/C(C)=C(C)/C=C\C)=Nc2c(Br)cnn21.
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?
The InChIKey is RENIDBIQXISUJR-CZBHHJDJSA-N. The full InChI is InChI=1S/C27H38BrN5O/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/h6-7,10-13,19,25,29H,1,8-9,14-18H2,2-5H3,(H,30,34)/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?
(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 has a molecular weight of 528.54 g/mol, XLogP of 6.49, 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 is sourced from PubChem (CID 143441929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).