7-chloro-2-N-[4-[2-[ethyl(methyl)amino]ethyl-methylcarbamoyl]phenyl]-6-[(2Z,4Z)-hepta-2,4-dienyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide

C29H39ClN6O3 — CID 142221589

IUPAC7-chloro-2-N-[4-[2-[ethyl(methyl)amino]ethyl-methylcarbamoyl]phenyl]-6-[(2Z,4Z)-hepta-2,4-dienyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
SMILESCC/C=C\C=C/Cc1c(Cl)c(C(N)=O)c2n1CCN(C(=O)Nc1ccc(C(=O)N(C)CCN(C)CC)cc1)C2
InChIInChI=1S/C29H39ClN6O3/c1-5-7-8-9-10-11-23-26(30)25(27(31)37)24-20-35(18-19-36(23)24)29(39)32-22-14-12-21(13-15-22)28(38)34(4)17-16-33(3)6-2/h7-10,12-15H,5-6,11,16-20H2,1-4H3,(H2,31,37)(H,32,39)/b8-7-,10-9-
InChIKeyHJSCPEVQOSKWQP-QRLRYFCNSA-N
MW555.12 g/mol
LogP4.38
Rot. Bonds11

About 7-chloro-2-N-[4-[2-[ethyl(methyl)amino]ethyl-methylcarbamoyl]phenyl]-6-[(2Z,4Z)-hepta-2,4-dienyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide

7-chloro-2-N-[4-[2-[ethyl(methyl)amino]ethyl-methylcarbamoyl]phenyl]-6-[(2Z,4Z)-hepta-2,4-dienyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide (PubChem CID 142221589) has the molecular formula C29H39ClN6O3 and a molecular weight of 555.12 g/mol. Its IUPAC name is 7-chloro-2-N-[4-[2-[ethyl(methyl)amino]ethyl-methylcarbamoyl]phenyl]-6-[(2Z,4Z)-hepta-2,4-dienyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide.

Molecular Properties

Compound Name7-chloro-2-N-[4-[2-[ethyl(methyl)amino]ethyl-methylcarbamoyl]phenyl]-6-[(2Z,4Z)-hepta-2,4-dienyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
PubChem CID142221589
Molecular FormulaC29H39ClN6O3
Molecular Weight555.12 g/mol
Exact Mass554.28
IUPAC Name7-chloro-2-N-[4-[2-[ethyl(methyl)amino]ethyl-methylcarbamoyl]phenyl]-6-[(2Z,4Z)-hepta-2,4-dienyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
SMILESCC/C=C\C=C/Cc1c(Cl)c(C(N)=O)c2n1CCN(C(=O)Nc1ccc(C(=O)N(C)CCN(C)CC)cc1)C2
InChIInChI=1S/C29H39ClN6O3/c1-5-7-8-9-10-11-23-26(30)25(27(31)37)24-20-35(18-19-36(23)24)29(39)32-22-14-12-21(13-15-22)28(38)34(4)17-16-33(3)6-2/h7-10,12-15H,5-6,11,16-20H2,1-4H3,(H2,31,37)(H,32,39)/b8-7-,10-9-
InChIKeyHJSCPEVQOSKWQP-QRLRYFCNSA-N
XLogP4.38
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.12
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-N-[4-[2-[ethyl(methyl)amino]ethyl-methylcarbamoyl]phenyl]-6-[(2Z,4Z)-hepta-2,4-dienyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The IUPAC name of 7-chloro-2-N-[4-[2-[ethyl(methyl)amino]ethyl-methylcarbamoyl]phenyl]-6-[(2Z,4Z)-hepta-2,4-dienyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide (CID 142221589) is 7-chloro-2-N-[4-[2-[ethyl(methyl)amino]ethyl-methylcarbamoyl]phenyl]-6-[(2Z,4Z)-hepta-2,4-dienyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide.
What is the SMILES notation for 7-chloro-2-N-[4-[2-[ethyl(methyl)amino]ethyl-methylcarbamoyl]phenyl]-6-[(2Z,4Z)-hepta-2,4-dienyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The canonical SMILES for 7-chloro-2-N-[4-[2-[ethyl(methyl)amino]ethyl-methylcarbamoyl]phenyl]-6-[(2Z,4Z)-hepta-2,4-dienyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide is CC/C=C\C=C/Cc1c(Cl)c(C(N)=O)c2n1CCN(C(=O)Nc1ccc(C(=O)N(C)CCN(C)CC)cc1)C2.
What is the InChIKey of 7-chloro-2-N-[4-[2-[ethyl(methyl)amino]ethyl-methylcarbamoyl]phenyl]-6-[(2Z,4Z)-hepta-2,4-dienyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The InChIKey is HJSCPEVQOSKWQP-QRLRYFCNSA-N. The full InChI is InChI=1S/C29H39ClN6O3/c1-5-7-8-9-10-11-23-26(30)25(27(31)37)24-20-35(18-19-36(23)24)29(39)32-22-14-12-21(13-15-22)28(38)34(4)17-16-33(3)6-2/h7-10,12-15H,5-6,11,16-20H2,1-4H3,(H2,31,37)(H,32,39)/b8-7-,10-9-.
What are the key properties of 7-chloro-2-N-[4-[2-[ethyl(methyl)amino]ethyl-methylcarbamoyl]phenyl]-6-[(2Z,4Z)-hepta-2,4-dienyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
7-chloro-2-N-[4-[2-[ethyl(methyl)amino]ethyl-methylcarbamoyl]phenyl]-6-[(2Z,4Z)-hepta-2,4-dienyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide has a molecular weight of 555.12 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-N-[4-[2-[ethyl(methyl)amino]ethyl-methylcarbamoyl]phenyl]-6-[(2Z,4Z)-hepta-2,4-dienyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide is sourced from PubChem (CID 142221589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).