ethyl 4-[2-[4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]piperazine-1-carboxylate

C32H38Cl2N4O5 — CID 146604834

IUPACethyl 4-[2-[4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2CC=C(c3ccc4c(c3)C(N(C)C(=O)OCc3cc(Cl)cc(Cl)c3)CC4)CC2)CC1
InChIInChI=1S/C32H38Cl2N4O5/c1-3-42-32(41)38-14-12-37(13-15-38)30(39)20-36-10-8-23(9-11-36)25-5-4-24-6-7-29(28(24)18-25)35(2)31(40)43-21-22-16-26(33)19-27(34)17-22/h4-5,8,16-19,29H,3,6-7,9-15,20-21H2,1-2H3
InChIKeyDFBGQXFUTWICBG-UHFFFAOYSA-N
MW629.59 g/mol
LogP5.64
Rot. Bonds7

About ethyl 4-[2-[4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]piperazine-1-carboxylate (PubChem CID 146604834) has the molecular formula C32H38Cl2N4O5 and a molecular weight of 629.59 g/mol. Its IUPAC name is ethyl 4-[2-[4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]piperazine-1-carboxylate
PubChem CID146604834
Molecular FormulaC32H38Cl2N4O5
Molecular Weight629.59 g/mol
Exact Mass628.22
IUPAC Nameethyl 4-[2-[4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2CC=C(c3ccc4c(c3)C(N(C)C(=O)OCc3cc(Cl)cc(Cl)c3)CC4)CC2)CC1
InChIInChI=1S/C32H38Cl2N4O5/c1-3-42-32(41)38-14-12-37(13-15-38)30(39)20-36-10-8-23(9-11-36)25-5-4-24-6-7-29(28(24)18-25)35(2)31(40)43-21-22-16-26(33)19-27(34)17-22/h4-5,8,16-19,29H,3,6-7,9-15,20-21H2,1-2H3
InChIKeyDFBGQXFUTWICBG-UHFFFAOYSA-N
XLogP5.64
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.59
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-[4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]piperazine-1-carboxylate (CID 146604834) is ethyl 4-[2-[4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN2CC=C(c3ccc4c(c3)C(N(C)C(=O)OCc3cc(Cl)cc(Cl)c3)CC4)CC2)CC1.
What is the InChIKey of ethyl 4-[2-[4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is DFBGQXFUTWICBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38Cl2N4O5/c1-3-42-32(41)38-14-12-37(13-15-38)30(39)20-36-10-8-23(9-11-36)25-5-4-24-6-7-29(28(24)18-25)35(2)31(40)43-21-22-16-26(33)19-27(34)17-22/h4-5,8,16-19,29H,3,6-7,9-15,20-21H2,1-2H3.
What are the key properties of ethyl 4-[2-[4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 629.59 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 146604834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).