tert-butyl (3S)-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)carbamoyl]pyrrolidine-1-carboxylate

C24H32N6O4 — CID 155222966

IUPACtert-butyl (3S)-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2ncc3cc4n(c3n2)C2(CCCCC2)CNC4=O)C1
InChIInChI=1S/C24H32N6O4/c1-23(2,3)34-22(33)29-10-7-15(13-29)19(31)28-21-25-12-16-11-17-20(32)26-14-24(8-5-4-6-9-24)30(17)18(16)27-21/h11-12,15H,4-10,13-14H2,1-3H3,(H,26,32)(H,25,27,28,31)/t15-/m0/s1
InChIKeyRETWYJGQGDNCMO-HNNXBMFYSA-N
MW468.56 g/mol
LogP3.03
Rot. Bonds2

About tert-butyl (3S)-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 155222966) has the molecular formula C24H32N6O4 and a molecular weight of 468.56 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID155222966
Molecular FormulaC24H32N6O4
Molecular Weight468.56 g/mol
Exact Mass468.25
IUPAC Nametert-butyl (3S)-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2ncc3cc4n(c3n2)C2(CCCCC2)CNC4=O)C1
InChIInChI=1S/C24H32N6O4/c1-23(2,3)34-22(33)29-10-7-15(13-29)19(31)28-21-25-12-16-11-17-20(32)26-14-24(8-5-4-6-9-24)30(17)18(16)27-21/h11-12,15H,4-10,13-14H2,1-3H3,(H,26,32)(H,25,27,28,31)/t15-/m0/s1
InChIKeyRETWYJGQGDNCMO-HNNXBMFYSA-N
XLogP3.03
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,4R)-4-methyl-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]piperidine-1-carboxylate
CID 155223105
4-[[5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 145041166
4-[4-(piperazine-1-carbonyl)anilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 162360217
tert-butyl 3-[(5-formyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 118980438
[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-pyridinyl]boronic acid
CID 140853861
tert-butyl 3-(1,2-benzothiazol-5-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 174379920
tert-butyl 4-chloro-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate
CID 90445595
tert-butyl 3-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 84554290
tert-butyl (3R)-3-[(4-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 41083455
tert-butyl (3R)-3-(1,3-thiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 41113080
tert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 163387197
tert-butyl (3R)-3-(quinolin-4-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 164884595

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 155222966) is tert-butyl (3S)-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2ncc3cc4n(c3n2)C2(CCCCC2)CNC4=O)C1.
What is the InChIKey of tert-butyl (3S)-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is RETWYJGQGDNCMO-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H32N6O4/c1-23(2,3)34-22(33)29-10-7-15(13-29)19(31)28-21-25-12-16-11-17-20(32)26-14-24(8-5-4-6-9-24)30(17)18(16)27-21/h11-12,15H,4-10,13-14H2,1-3H3,(H,26,32)(H,25,27,28,31)/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 468.56 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155222966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).