ethyl 4-[3-[(1S,9R)-4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperazine-1-carboxylate

C25H27ClN4O5 — CID 98202103

IUPACethyl 4-[3-[(1S,9R)-4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cccc(N3C(=O)N[C@H]4C[C@@]3(C)Oc3ccc(Cl)cc34)c2)CC1
InChIInChI=1S/C25H27ClN4O5/c1-3-34-24(33)29-11-9-28(10-12-29)22(31)16-5-4-6-18(13-16)30-23(32)27-20-15-25(30,2)35-21-8-7-17(26)14-19(20)21/h4-8,13-14,20H,3,9-12,15H2,1-2H3,(H,27,32)/t20-,25+/m0/s1
InChIKeyDTQOWGJAXOYDTN-NBGIEHNGSA-N
MW498.97 g/mol
LogP4.02
Rot. Bonds3

About ethyl 4-[3-[(1S,9R)-4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperazine-1-carboxylate

ethyl 4-[3-[(1S,9R)-4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperazine-1-carboxylate (PubChem CID 98202103) has the molecular formula C25H27ClN4O5 and a molecular weight of 498.97 g/mol. Its IUPAC name is ethyl 4-[3-[(1S,9R)-4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(1S,9R)-4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperazine-1-carboxylate
PubChem CID98202103
Molecular FormulaC25H27ClN4O5
Molecular Weight498.97 g/mol
Exact Mass498.17
IUPAC Nameethyl 4-[3-[(1S,9R)-4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cccc(N3C(=O)N[C@H]4C[C@@]3(C)Oc3ccc(Cl)cc34)c2)CC1
InChIInChI=1S/C25H27ClN4O5/c1-3-34-24(33)29-11-9-28(10-12-29)22(31)16-5-4-6-18(13-16)30-23(32)27-20-15-25(30,2)35-21-8-7-17(26)14-19(20)21/h4-8,13-14,20H,3,9-12,15H2,1-2H3,(H,27,32)/t20-,25+/m0/s1
InChIKeyDTQOWGJAXOYDTN-NBGIEHNGSA-N
XLogP4.02
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[3-[(1S,9R)-4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[3-(4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzoyl]amino]benzoate
CID 46507604
(1R,9R)-4,9-dimethyl-10-[3-(pyrrolidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 92699991
(1S,9R)-4-chloro-10-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98207819
ethyl (3S)-1-[3-[(1S,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperidine-3-carboxylate
CID 98462446
10-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-4-bromo-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 46507610
3-(4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-(3-methylphenyl)benzamide
CID 46507617
10-(3-bromophenyl)-4-chloro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 22430234
methyl (1S,9R)-10-(3-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 51021118
(1R,9R)-4,9-dimethyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 92505905
4-chloro-10-(4-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 4091897
10-[3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 20851798
(1S,9S)-4-chloro-10-(4-ethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 83273845

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(1S,9R)-4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[(1S,9R)-4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperazine-1-carboxylate (CID 98202103) is ethyl 4-[3-[(1S,9R)-4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(1S,9R)-4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[(1S,9R)-4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cccc(N3C(=O)N[C@H]4C[C@@]3(C)Oc3ccc(Cl)cc34)c2)CC1.
What is the InChIKey of ethyl 4-[3-[(1S,9R)-4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperazine-1-carboxylate?
The InChIKey is DTQOWGJAXOYDTN-NBGIEHNGSA-N. The full InChI is InChI=1S/C25H27ClN4O5/c1-3-34-24(33)29-11-9-28(10-12-29)22(31)16-5-4-6-18(13-16)30-23(32)27-20-15-25(30,2)35-21-8-7-17(26)14-19(20)21/h4-8,13-14,20H,3,9-12,15H2,1-2H3,(H,27,32)/t20-,25+/m0/s1.
What are the key properties of ethyl 4-[3-[(1S,9R)-4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperazine-1-carboxylate?
ethyl 4-[3-[(1S,9R)-4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperazine-1-carboxylate has a molecular weight of 498.97 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(1S,9R)-4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 98202103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).