ethyl N-[[4-[1-[[2-[3-(3,4-dichlorophenyl)propyl]-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]-2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidin-1-yl]iminomethyl]carbamate

C31H37Cl2N7O6S — CID 173255451

IUPACethyl N-[[4-[1-[[2-[3-(3,4-dichlorophenyl)propyl]-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]-2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidin-1-yl]iminomethyl]carbamate
SMILESCCOC(=O)NC=NN1CCC(C(NC(=O)C2CCC3C(=O)N(CCCc4ccc(Cl)c(Cl)c4)CC(=O)N23)C(=O)c2nccs2)CC1
InChIInChI=1S/C31H37Cl2N7O6S/c1-2-46-31(45)35-18-36-39-13-9-20(10-14-39)26(27(42)29-34-11-15-47-29)37-28(43)23-7-8-24-30(44)38(17-25(41)40(23)24)12-3-4-19-5-6-21(32)22(33)16-19/h5-6,11,15-16,18,20,23-24,26H,2-4,7-10,12-14,17H2,1H3,(H,37,43)(H,35,36,45)
InChIKeyYKFFVTPSXOTDKF-UHFFFAOYSA-N
MW706.65 g/mol
LogP3.35
Rot. Bonds12

About ethyl N-[[4-[1-[[2-[3-(3,4-dichlorophenyl)propyl]-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]-2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidin-1-yl]iminomethyl]carbamate

ethyl N-[[4-[1-[[2-[3-(3,4-dichlorophenyl)propyl]-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]-2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidin-1-yl]iminomethyl]carbamate (PubChem CID 173255451) has the molecular formula C31H37Cl2N7O6S and a molecular weight of 706.65 g/mol. Its IUPAC name is ethyl N-[[4-[1-[[2-[3-(3,4-dichlorophenyl)propyl]-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]-2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidin-1-yl]iminomethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[4-[1-[[2-[3-(3,4-dichlorophenyl)propyl]-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]-2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidin-1-yl]iminomethyl]carbamate
PubChem CID173255451
Molecular FormulaC31H37Cl2N7O6S
Molecular Weight706.65 g/mol
Exact Mass705.19
IUPAC Nameethyl N-[[4-[1-[[2-[3-(3,4-dichlorophenyl)propyl]-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]-2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidin-1-yl]iminomethyl]carbamate
SMILESCCOC(=O)NC=NN1CCC(C(NC(=O)C2CCC3C(=O)N(CCCc4ccc(Cl)c(Cl)c4)CC(=O)N23)C(=O)c2nccs2)CC1
InChIInChI=1S/C31H37Cl2N7O6S/c1-2-46-31(45)35-18-36-39-13-9-20(10-14-39)26(27(42)29-34-11-15-47-29)37-28(43)23-7-8-24-30(44)38(17-25(41)40(23)24)12-3-4-19-5-6-21(32)22(33)16-19/h5-6,11,15-16,18,20,23-24,26H,2-4,7-10,12-14,17H2,1H3,(H,37,43)(H,35,36,45)
InChIKeyYKFFVTPSXOTDKF-UHFFFAOYSA-N
XLogP3.35
TPSA153.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.65
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl N-[[4-[1-[[2-[3-(3,4-dichlorophenyl)propyl]-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]-2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidin-1-yl]iminomethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-[1-[[2-[3-(3,4-dichlorophenyl)propyl]-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]-2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidin-1-yl]iminomethyl]carbamate?
The IUPAC name of ethyl N-[[4-[1-[[2-[3-(3,4-dichlorophenyl)propyl]-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]-2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidin-1-yl]iminomethyl]carbamate (CID 173255451) is ethyl N-[[4-[1-[[2-[3-(3,4-dichlorophenyl)propyl]-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]-2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidin-1-yl]iminomethyl]carbamate.
What is the SMILES notation for ethyl N-[[4-[1-[[2-[3-(3,4-dichlorophenyl)propyl]-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]-2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidin-1-yl]iminomethyl]carbamate?
The canonical SMILES for ethyl N-[[4-[1-[[2-[3-(3,4-dichlorophenyl)propyl]-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]-2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidin-1-yl]iminomethyl]carbamate is CCOC(=O)NC=NN1CCC(C(NC(=O)C2CCC3C(=O)N(CCCc4ccc(Cl)c(Cl)c4)CC(=O)N23)C(=O)c2nccs2)CC1.
What is the InChIKey of ethyl N-[[4-[1-[[2-[3-(3,4-dichlorophenyl)propyl]-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]-2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidin-1-yl]iminomethyl]carbamate?
The InChIKey is YKFFVTPSXOTDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2N7O6S/c1-2-46-31(45)35-18-36-39-13-9-20(10-14-39)26(27(42)29-34-11-15-47-29)37-28(43)23-7-8-24-30(44)38(17-25(41)40(23)24)12-3-4-19-5-6-21(32)22(33)16-19/h5-6,11,15-16,18,20,23-24,26H,2-4,7-10,12-14,17H2,1H3,(H,37,43)(H,35,36,45).
What are the key properties of ethyl N-[[4-[1-[[2-[3-(3,4-dichlorophenyl)propyl]-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]-2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidin-1-yl]iminomethyl]carbamate?
ethyl N-[[4-[1-[[2-[3-(3,4-dichlorophenyl)propyl]-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]-2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidin-1-yl]iminomethyl]carbamate has a molecular weight of 706.65 g/mol, XLogP of 3.35, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-[1-[[2-[3-(3,4-dichlorophenyl)propyl]-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]-2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidin-1-yl]iminomethyl]carbamate is sourced from PubChem (CID 173255451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).