9-chloro-10-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-4-ium-1-yl]-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonine-2,7-dione

C19H32ClN8O2+ — CID 143278794

IUPAC9-chloro-10-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-4-ium-1-yl]-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonine-2,7-dione
SMILESCC[C@H]1CN(C2=NC3NC(=O)NCCNC(=O)C3N=C2Cl)CC[NH+]1C1CCNCC1
InChIInChI=1S/C19H31ClN8O2/c1-2-12-11-27(9-10-28(12)13-3-5-21-6-4-13)17-15(20)24-14-16(25-17)26-19(30)23-8-7-22-18(14)29/h12-14,16,21H,2-11H2,1H3,(H,22,29)(H2,23,26,30)/p+1/t12-,14?,16?/m0/s1
InChIKeyAFONUBZSBFOOPS-YGONEPDPSA-O
MW439.97 g/mol
LogP-2.11
Rot. Bonds2

About 9-chloro-10-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-4-ium-1-yl]-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonine-2,7-dione

9-chloro-10-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-4-ium-1-yl]-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonine-2,7-dione (PubChem CID 143278794) has the molecular formula C19H32ClN8O2+ and a molecular weight of 439.97 g/mol. Its IUPAC name is 9-chloro-10-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-4-ium-1-yl]-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonine-2,7-dione.

Molecular Properties

Compound Name9-chloro-10-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-4-ium-1-yl]-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonine-2,7-dione
PubChem CID143278794
Molecular FormulaC19H32ClN8O2+
Molecular Weight439.97 g/mol
Exact Mass439.23
IUPAC Name9-chloro-10-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-4-ium-1-yl]-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonine-2,7-dione
SMILESCC[C@H]1CN(C2=NC3NC(=O)NCCNC(=O)C3N=C2Cl)CC[NH+]1C1CCNCC1
InChIInChI=1S/C19H31ClN8O2/c1-2-12-11-27(9-10-28(12)13-3-5-21-6-4-13)17-15(20)24-14-16(25-17)26-19(30)23-8-7-22-18(14)29/h12-14,16,21H,2-11H2,1H3,(H,22,29)(H2,23,26,30)/p+1/t12-,14?,16?/m0/s1
InChIKeyAFONUBZSBFOOPS-YGONEPDPSA-O
XLogP-2.11
TPSA114.66 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 5-2.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 9-chloro-10-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-4-ium-1-yl]-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonine-2,7-dione with MolForge

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Launch Full Analysis

Related Compounds

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
5-chloro-N,N-diethyl-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carboxamide
CID 142690148
9-chloro-10-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonine-2,7-dione
CID 143278795

Frequently Asked Questions

What is the IUPAC name of 9-chloro-10-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-4-ium-1-yl]-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonine-2,7-dione?
The IUPAC name of 9-chloro-10-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-4-ium-1-yl]-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonine-2,7-dione (CID 143278794) is 9-chloro-10-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-4-ium-1-yl]-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonine-2,7-dione.
What is the SMILES notation for 9-chloro-10-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-4-ium-1-yl]-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonine-2,7-dione?
The canonical SMILES for 9-chloro-10-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-4-ium-1-yl]-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonine-2,7-dione is CC[C@H]1CN(C2=NC3NC(=O)NCCNC(=O)C3N=C2Cl)CC[NH+]1C1CCNCC1.
What is the InChIKey of 9-chloro-10-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-4-ium-1-yl]-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonine-2,7-dione?
The InChIKey is AFONUBZSBFOOPS-YGONEPDPSA-O. The full InChI is InChI=1S/C19H31ClN8O2/c1-2-12-11-27(9-10-28(12)13-3-5-21-6-4-13)17-15(20)24-14-16(25-17)26-19(30)23-8-7-22-18(14)29/h12-14,16,21H,2-11H2,1H3,(H,22,29)(H2,23,26,30)/p+1/t12-,14?,16?/m0/s1.
What are the key properties of 9-chloro-10-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-4-ium-1-yl]-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonine-2,7-dione?
9-chloro-10-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-4-ium-1-yl]-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonine-2,7-dione has a molecular weight of 439.97 g/mol, XLogP of -2.11, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-10-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-4-ium-1-yl]-3,4,5,6,7a,11a-hexahydro-1H-pyrazino[2,3-h][1,3,6]triazonine-2,7-dione is sourced from PubChem (CID 143278794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).