tert-butyl 4-[(2S)-4-(9-chloro-2,7-dioxo-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonin-10-yl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate

C24H39ClN8O4 — CID 58767666

IUPACtert-butyl 4-[(2S)-4-(9-chloro-2,7-dioxo-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonin-10-yl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate
SMILESCC[C@H]1CN(C2=NC3NC(=O)NCCNC(=O)C3N=C2Cl)CCN1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H39ClN8O4/c1-5-15-14-32(12-13-33(15)16-6-10-31(11-7-16)23(36)37-24(2,3)4)20-18(25)28-17-19(29-20)30-22(35)27-9-8-26-21(17)34/h15-17,19H,5-14H2,1-4H3,(H,26,34)(H2,27,30,35)/t15-,17?,19?/m0/s1
InChIKeyBLWTVCHLLCGRPQ-DMKPSLHHSA-N
MW539.08 g/mol
LogP0.96
Rot. Bonds2

About tert-butyl 4-[(2S)-4-(9-chloro-2,7-dioxo-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonin-10-yl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[(2S)-4-(9-chloro-2,7-dioxo-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonin-10-yl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate (PubChem CID 58767666) has the molecular formula C24H39ClN8O4 and a molecular weight of 539.08 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-4-(9-chloro-2,7-dioxo-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonin-10-yl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-4-(9-chloro-2,7-dioxo-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonin-10-yl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate
PubChem CID58767666
Molecular FormulaC24H39ClN8O4
Molecular Weight539.08 g/mol
Exact Mass538.28
IUPAC Nametert-butyl 4-[(2S)-4-(9-chloro-2,7-dioxo-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonin-10-yl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate
SMILESCC[C@H]1CN(C2=NC3NC(=O)NCCNC(=O)C3N=C2Cl)CCN1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H39ClN8O4/c1-5-15-14-32(12-13-33(15)16-6-10-31(11-7-16)23(36)37-24(2,3)4)20-18(25)28-17-19(29-20)30-22(35)27-9-8-26-21(17)34/h15-17,19H,5-14H2,1-4H3,(H,26,34)(H2,27,30,35)/t15-,17?,19?/m0/s1
InChIKeyBLWTVCHLLCGRPQ-DMKPSLHHSA-N
XLogP0.96
TPSA130.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.08
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[(2S)-4-(9-chloro-2,7-dioxo-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonin-10-yl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-4-(9-chloro-2,7-dioxo-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonin-10-yl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-4-(9-chloro-2,7-dioxo-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonin-10-yl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate (CID 58767666) is tert-butyl 4-[(2S)-4-(9-chloro-2,7-dioxo-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonin-10-yl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-4-(9-chloro-2,7-dioxo-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonin-10-yl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-4-(9-chloro-2,7-dioxo-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonin-10-yl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate is CC[C@H]1CN(C2=NC3NC(=O)NCCNC(=O)C3N=C2Cl)CCN1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2S)-4-(9-chloro-2,7-dioxo-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonin-10-yl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is BLWTVCHLLCGRPQ-DMKPSLHHSA-N. The full InChI is InChI=1S/C24H39ClN8O4/c1-5-15-14-32(12-13-33(15)16-6-10-31(11-7-16)23(36)37-24(2,3)4)20-18(25)28-17-19(29-20)30-22(35)27-9-8-26-21(17)34/h15-17,19H,5-14H2,1-4H3,(H,26,34)(H2,27,30,35)/t15-,17?,19?/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-4-(9-chloro-2,7-dioxo-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonin-10-yl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[(2S)-4-(9-chloro-2,7-dioxo-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonin-10-yl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 539.08 g/mol, XLogP of 0.96, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-4-(9-chloro-2,7-dioxo-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonin-10-yl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58767666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).