butan-2-yl 4-[2-chloro-6-(ethenylamino)-9-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate

C33H43ClN6O4 — CID 143200893

IUPACbutan-2-yl 4-[2-chloro-6-(ethenylamino)-9-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate
SMILESC=CNC1C(=C)C=C(C(NC(=O)C2(OC)CC2)c2cncn2C)c2cc(Cl)ccc2C1N1CCN(C(=O)OC(C)CC)CC1
InChIInChI=1S/C33H43ClN6O4/c1-7-22(4)44-32(42)40-15-13-39(14-16-40)30-24-10-9-23(34)18-25(24)26(17-21(3)28(30)36-8-2)29(27-19-35-20-38(27)5)37-31(41)33(43-6)11-12-33/h8-10,17-20,22,28-30,36H,2-3,7,11-16H2,1,4-6H3,(H,37,41)
InChIKeyXQPHGXZTEKXWPU-UHFFFAOYSA-N
MW623.20 g/mol
LogP4.76
Rot. Bonds10

About butan-2-yl 4-[2-chloro-6-(ethenylamino)-9-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate

butan-2-yl 4-[2-chloro-6-(ethenylamino)-9-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate (PubChem CID 143200893) has the molecular formula C33H43ClN6O4 and a molecular weight of 623.20 g/mol. Its IUPAC name is butan-2-yl 4-[2-chloro-6-(ethenylamino)-9-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 4-[2-chloro-6-(ethenylamino)-9-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate
PubChem CID143200893
Molecular FormulaC33H43ClN6O4
Molecular Weight623.20 g/mol
Exact Mass622.30
IUPAC Namebutan-2-yl 4-[2-chloro-6-(ethenylamino)-9-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate
SMILESC=CNC1C(=C)C=C(C(NC(=O)C2(OC)CC2)c2cncn2C)c2cc(Cl)ccc2C1N1CCN(C(=O)OC(C)CC)CC1
InChIInChI=1S/C33H43ClN6O4/c1-7-22(4)44-32(42)40-15-13-39(14-16-40)30-24-10-9-23(34)18-25(24)26(17-21(3)28(30)36-8-2)29(27-19-35-20-38(27)5)37-31(41)33(43-6)11-12-33/h8-10,17-20,22,28-30,36H,2-3,7,11-16H2,1,4-6H3,(H,37,41)
InChIKeyXQPHGXZTEKXWPU-UHFFFAOYSA-N
XLogP4.76
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.20
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze butan-2-yl 4-[2-chloro-6-(ethenylamino)-9-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-[2-chloro-6-(ethenylamino)-9-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate?
The IUPAC name of butan-2-yl 4-[2-chloro-6-(ethenylamino)-9-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate (CID 143200893) is butan-2-yl 4-[2-chloro-6-(ethenylamino)-9-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for butan-2-yl 4-[2-chloro-6-(ethenylamino)-9-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate?
The canonical SMILES for butan-2-yl 4-[2-chloro-6-(ethenylamino)-9-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate is C=CNC1C(=C)C=C(C(NC(=O)C2(OC)CC2)c2cncn2C)c2cc(Cl)ccc2C1N1CCN(C(=O)OC(C)CC)CC1.
What is the InChIKey of butan-2-yl 4-[2-chloro-6-(ethenylamino)-9-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate?
The InChIKey is XQPHGXZTEKXWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN6O4/c1-7-22(4)44-32(42)40-15-13-39(14-16-40)30-24-10-9-23(34)18-25(24)26(17-21(3)28(30)36-8-2)29(27-19-35-20-38(27)5)37-31(41)33(43-6)11-12-33/h8-10,17-20,22,28-30,36H,2-3,7,11-16H2,1,4-6H3,(H,37,41).
What are the key properties of butan-2-yl 4-[2-chloro-6-(ethenylamino)-9-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate?
butan-2-yl 4-[2-chloro-6-(ethenylamino)-9-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate has a molecular weight of 623.20 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-[2-chloro-6-(ethenylamino)-9-[[(1-methoxycyclopropanecarbonyl)amino]-(3-methylimidazol-4-yl)methyl]-7-methylidene-5,6-dihydrobenzo[7]annulen-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 143200893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).