3-methyl-13-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(2-trimethylsilylethoxymethyl)-5,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylic acid

C29H45N5O5Si — CID 176656118

IUPAC3-methyl-13-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(2-trimethylsilylethoxymethyl)-5,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylic acid
SMILESCc1c2c(n(COCC[Si](C)(C)C)c1C(=O)O)CCCc1cnc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)nc1-2
InChIInChI=1S/C29H45N5O5Si/c1-19-23-22(34(25(19)26(35)36)18-38-14-15-40(5,6)7)12-8-10-20-16-30-27(32-24(20)23)31-21-11-9-13-33(17-21)28(37)39-29(2,3)4/h16,21H,8-15,17-18H2,1-7H3,(H,35,36)(H,30,31,32)/t21-/m0/s1
InChIKeyYZIUCMSMHGAWEY-NRFANRHFSA-N
MW571.80 g/mol
LogP5.56
Rot. Bonds8

About 3-methyl-13-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(2-trimethylsilylethoxymethyl)-5,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylic acid

3-methyl-13-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(2-trimethylsilylethoxymethyl)-5,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylic acid (PubChem CID 176656118) has the molecular formula C29H45N5O5Si and a molecular weight of 571.80 g/mol. Its IUPAC name is 3-methyl-13-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(2-trimethylsilylethoxymethyl)-5,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-13-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(2-trimethylsilylethoxymethyl)-5,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylic acid
PubChem CID176656118
Molecular FormulaC29H45N5O5Si
Molecular Weight571.80 g/mol
Exact Mass571.32
IUPAC Name3-methyl-13-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(2-trimethylsilylethoxymethyl)-5,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylic acid
SMILESCc1c2c(n(COCC[Si](C)(C)C)c1C(=O)O)CCCc1cnc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)nc1-2
InChIInChI=1S/C29H45N5O5Si/c1-19-23-22(34(25(19)26(35)36)18-38-14-15-40(5,6)7)12-8-10-20-16-30-27(32-24(20)23)31-21-11-9-13-33(17-21)28(37)39-29(2,3)4/h16,21H,8-15,17-18H2,1-7H3,(H,35,36)(H,30,31,32)/t21-/m0/s1
InChIKeyYZIUCMSMHGAWEY-NRFANRHFSA-N
XLogP5.56
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.80
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]amino]piperidine-1-carboxylate
CID 175182585
tert-butyl (3S)-3-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 162491526
tert-butyl (3S)-3-[[5-iodo-4-[6-isocyano-1-(2-trimethylsilylethoxymethyl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 167376030
tert-butyl 3-[[5-formyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
CID 58078671
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-[5-methyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444053
2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-5-carboxylic acid
CID 155634612
tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
CID 155634625
tert-butyl 4-[[5-chloro-4-[3-methoxycarbonyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 171839823
tert-butyl (3R)-3-[[5-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 140780943
tert-butyl (3R)-3-[(3,5-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933973
tert-butyl (3R)-3-[[5-(cyclopropylmethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 153450172
tert-butyl 3-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]piperidine-1-carboxylate
CID 155388543

Frequently Asked Questions

What is the IUPAC name of 3-methyl-13-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(2-trimethylsilylethoxymethyl)-5,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylic acid?
The IUPAC name of 3-methyl-13-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(2-trimethylsilylethoxymethyl)-5,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylic acid (CID 176656118) is 3-methyl-13-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(2-trimethylsilylethoxymethyl)-5,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylic acid.
What is the SMILES notation for 3-methyl-13-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(2-trimethylsilylethoxymethyl)-5,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylic acid?
The canonical SMILES for 3-methyl-13-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(2-trimethylsilylethoxymethyl)-5,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylic acid is Cc1c2c(n(COCC[Si](C)(C)C)c1C(=O)O)CCCc1cnc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)nc1-2.
What is the InChIKey of 3-methyl-13-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(2-trimethylsilylethoxymethyl)-5,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylic acid?
The InChIKey is YZIUCMSMHGAWEY-NRFANRHFSA-N. The full InChI is InChI=1S/C29H45N5O5Si/c1-19-23-22(34(25(19)26(35)36)18-38-14-15-40(5,6)7)12-8-10-20-16-30-27(32-24(20)23)31-21-11-9-13-33(17-21)28(37)39-29(2,3)4/h16,21H,8-15,17-18H2,1-7H3,(H,35,36)(H,30,31,32)/t21-/m0/s1.
What are the key properties of 3-methyl-13-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(2-trimethylsilylethoxymethyl)-5,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylic acid?
3-methyl-13-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(2-trimethylsilylethoxymethyl)-5,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylic acid has a molecular weight of 571.80 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-13-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(2-trimethylsilylethoxymethyl)-5,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylic acid is sourced from PubChem (CID 176656118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).