tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-7-yl]piperazine-1-carboxylate

C22H29N5O4 — CID 163231147

IUPACtert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-7-yl]piperazine-1-carboxylate
SMILESCn1ccc2c(N3CCC(=O)NC3=O)ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/C22H29N5O4/c1-22(2,3)31-21(30)26-13-11-25(12-14-26)17-6-5-16(15-7-9-24(4)19(15)17)27-10-8-18(28)23-20(27)29/h5-7,9H,8,10-14H2,1-4H3,(H,23,28,29)
InChIKeyVAZKSRYIUMBQLJ-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.68
Rot. Bonds2

About tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-7-yl]piperazine-1-carboxylate

tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-7-yl]piperazine-1-carboxylate (PubChem CID 163231147) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-7-yl]piperazine-1-carboxylate
PubChem CID163231147
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Nametert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-7-yl]piperazine-1-carboxylate
SMILESCn1ccc2c(N3CCC(=O)NC3=O)ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/C22H29N5O4/c1-22(2,3)31-21(30)26-13-11-25(12-14-26)17-6-5-16(15-7-9-24(4)19(15)17)27-10-8-18(28)23-20(27)29/h5-7,9H,8,10-14H2,1-4H3,(H,23,28,29)
InChIKeyVAZKSRYIUMBQLJ-UHFFFAOYSA-N
XLogP2.68
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-7-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(4-bromo-1-methylindol-7-yl)piperazine-1-carboxylate
CID 163231177
tert-butyl 4-[3-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazine-1-carboxylate
CID 175959318
tert-butyl 4-[5-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperazine-1-carboxylate
CID 171572299
tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane
CID 170749639
tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane
CID 170749712
tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate
CID 167106508
tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-1-carboxylate
CID 178099092
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazine-1-carboxylate
CID 170321259
4-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-1-carboxylic acid
CID 170350346
tert-butyl 4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]piperazine-1-carboxylate
CID 171774159
tert-butyl 5-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-dihydroindole-1-carboxylate
CID 166061240
tert-butyl 4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-4,6-difluoroindol-1-yl]piperidine-1-carboxylate
CID 176562903

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-7-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-7-yl]piperazine-1-carboxylate (CID 163231147) is tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-7-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-7-yl]piperazine-1-carboxylate is Cn1ccc2c(N3CCC(=O)NC3=O)ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c21.
What is the InChIKey of tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-7-yl]piperazine-1-carboxylate?
The InChIKey is VAZKSRYIUMBQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-22(2,3)31-21(30)26-13-11-25(12-14-26)17-6-5-16(15-7-9-24(4)19(15)17)27-10-8-18(28)23-20(27)29/h5-7,9H,8,10-14H2,1-4H3,(H,23,28,29).
What are the key properties of tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-7-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-7-yl]piperazine-1-carboxylate has a molecular weight of 427.51 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 163231147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).