tert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylate

C26H31ClN6O4 — CID 129251522

IUPACtert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylate
SMILESCn1c(C2CCCN(C(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C26H31ClN6O4/c1-26(2,3)37-25(36)32-11-7-8-15(13-32)21-29-22-20(30(21)4)23(34)33(24(35)31(22)5)14-16-12-17-18(27)9-6-10-19(17)28-16/h6,9-10,12,15,28H,7-8,11,13-14H2,1-5H3
InChIKeyZTKUDYUPGYJWTJ-UHFFFAOYSA-N
MW527.03 g/mol
LogP3.73
Rot. Bonds3

About tert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylate

tert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylate (PubChem CID 129251522) has the molecular formula C26H31ClN6O4 and a molecular weight of 527.03 g/mol. Its IUPAC name is tert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylate
PubChem CID129251522
Molecular FormulaC26H31ClN6O4
Molecular Weight527.03 g/mol
Exact Mass526.21
IUPAC Nametert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylate
SMILESCn1c(C2CCCN(C(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C26H31ClN6O4/c1-26(2,3)37-25(36)32-11-7-8-15(13-32)21-29-22-20(30(21)4)23(34)33(24(35)31(22)5)14-16-12-17-18(27)9-6-10-19(17)28-16/h6,9-10,12,15,28H,7-8,11,13-14H2,1-5H3
InChIKeyZTKUDYUPGYJWTJ-UHFFFAOYSA-N
XLogP3.73
TPSA107.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.03
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylate (CID 129251522) is tert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylate is Cn1c(C2CCCN(C(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.
What is the InChIKey of tert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylate?
The InChIKey is ZTKUDYUPGYJWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O4/c1-26(2,3)37-25(36)32-11-7-8-15(13-32)21-29-22-20(30(21)4)23(34)33(24(35)31(22)5)14-16-12-17-18(27)9-6-10-19(17)28-16/h6,9-10,12,15,28H,7-8,11,13-14H2,1-5H3.
What are the key properties of tert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylate?
tert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylate has a molecular weight of 527.03 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-1-carboxylate is sourced from PubChem (CID 129251522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).