tert-butyl 4-[1'-(2-carbamoyl-3-chlorophenyl)-2'-oxospiro[cycloheptane-1,3'-indole]-5'-yl]piperidine-1-carboxylate

C31H38ClN3O4 — CID 174316187

IUPACtert-butyl 4-[1'-(2-carbamoyl-3-chlorophenyl)-2'-oxospiro[cycloheptane-1,3'-indole]-5'-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3c(c2)C2(CCCCCC2)C(=O)N3c2cccc(Cl)c2C(N)=O)CC1
InChIInChI=1S/C31H38ClN3O4/c1-30(2,3)39-29(38)34-17-13-20(14-18-34)21-11-12-24-22(19-21)31(15-6-4-5-7-16-31)28(37)35(24)25-10-8-9-23(32)26(25)27(33)36/h8-12,19-20H,4-7,13-18H2,1-3H3,(H2,33,36)
InChIKeyDZJUPBNZQQGVMW-UHFFFAOYSA-N
MW552.12 g/mol
LogP6.82
Rot. Bonds3

About tert-butyl 4-[1'-(2-carbamoyl-3-chlorophenyl)-2'-oxospiro[cycloheptane-1,3'-indole]-5'-yl]piperidine-1-carboxylate

tert-butyl 4-[1'-(2-carbamoyl-3-chlorophenyl)-2'-oxospiro[cycloheptane-1,3'-indole]-5'-yl]piperidine-1-carboxylate (PubChem CID 174316187) has the molecular formula C31H38ClN3O4 and a molecular weight of 552.12 g/mol. Its IUPAC name is tert-butyl 4-[1'-(2-carbamoyl-3-chlorophenyl)-2'-oxospiro[cycloheptane-1,3'-indole]-5'-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1'-(2-carbamoyl-3-chlorophenyl)-2'-oxospiro[cycloheptane-1,3'-indole]-5'-yl]piperidine-1-carboxylate
PubChem CID174316187
Molecular FormulaC31H38ClN3O4
Molecular Weight552.12 g/mol
Exact Mass551.26
IUPAC Nametert-butyl 4-[1'-(2-carbamoyl-3-chlorophenyl)-2'-oxospiro[cycloheptane-1,3'-indole]-5'-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3c(c2)C2(CCCCCC2)C(=O)N3c2cccc(Cl)c2C(N)=O)CC1
InChIInChI=1S/C31H38ClN3O4/c1-30(2,3)39-29(38)34-17-13-20(14-18-34)21-11-12-24-22(19-21)31(15-6-4-5-7-16-31)28(37)35(24)25-10-8-9-23(32)26(25)27(33)36/h8-12,19-20H,4-7,13-18H2,1-3H3,(H2,33,36)
InChIKeyDZJUPBNZQQGVMW-UHFFFAOYSA-N
XLogP6.82
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.12
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[1'-(2-carbamoyl-3-chlorophenyl)-2'-oxospiro[cycloheptane-1,3'-indole]-5'-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[1-(3-chloro-2-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]piperidine-1-carboxylate
CID 171104269
tert-butyl 4-[1'-(3-bromo-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-indole]-6'-yl]piperidine-1-carboxylate
CID 171104400
tert-butyl 4-[1'-(3-chloro-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]piperidine-1-carboxylate
CID 174316769
tert-butyl 4-[4-(4'-methyl-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 171105316
tert-butyl 4-chloro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 138594237
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 4-[3-amino-4-(3,3-difluoropiperidin-1-yl)phenyl]piperidine-1-carboxylate
CID 169488619
tert-butyl 4-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxylate
CID 22048588
tert-butyl 4-[7'-(3-bromo-2-cyanophenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]piperidine-1-carboxylate
CID 171104441
tert-butyl 4-[3-amino-4-(3-methylpiperidin-1-yl)phenyl]piperidine-1-carboxylate
CID 169488617
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1'-(2-carbamoyl-3-chlorophenyl)-2'-oxospiro[cycloheptane-1,3'-indole]-5'-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1'-(2-carbamoyl-3-chlorophenyl)-2'-oxospiro[cycloheptane-1,3'-indole]-5'-yl]piperidine-1-carboxylate (CID 174316187) is tert-butyl 4-[1'-(2-carbamoyl-3-chlorophenyl)-2'-oxospiro[cycloheptane-1,3'-indole]-5'-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1'-(2-carbamoyl-3-chlorophenyl)-2'-oxospiro[cycloheptane-1,3'-indole]-5'-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1'-(2-carbamoyl-3-chlorophenyl)-2'-oxospiro[cycloheptane-1,3'-indole]-5'-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc3c(c2)C2(CCCCCC2)C(=O)N3c2cccc(Cl)c2C(N)=O)CC1.
What is the InChIKey of tert-butyl 4-[1'-(2-carbamoyl-3-chlorophenyl)-2'-oxospiro[cycloheptane-1,3'-indole]-5'-yl]piperidine-1-carboxylate?
The InChIKey is DZJUPBNZQQGVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O4/c1-30(2,3)39-29(38)34-17-13-20(14-18-34)21-11-12-24-22(19-21)31(15-6-4-5-7-16-31)28(37)35(24)25-10-8-9-23(32)26(25)27(33)36/h8-12,19-20H,4-7,13-18H2,1-3H3,(H2,33,36).
What are the key properties of tert-butyl 4-[1'-(2-carbamoyl-3-chlorophenyl)-2'-oxospiro[cycloheptane-1,3'-indole]-5'-yl]piperidine-1-carboxylate?
tert-butyl 4-[1'-(2-carbamoyl-3-chlorophenyl)-2'-oxospiro[cycloheptane-1,3'-indole]-5'-yl]piperidine-1-carboxylate has a molecular weight of 552.12 g/mol, XLogP of 6.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1'-(2-carbamoyl-3-chlorophenyl)-2'-oxospiro[cycloheptane-1,3'-indole]-5'-yl]piperidine-1-carboxylate is sourced from PubChem (CID 174316187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).