1H-indazol-5-yl N-[[3-[(4-tert-butylphenyl)carbamoyl]phenyl]-[(2S)-piperidin-2-yl]methyl]carbamate

C31H35N5O3 — CID 68672676

IUPAC1H-indazol-5-yl N-[[3-[(4-tert-butylphenyl)carbamoyl]phenyl]-[(2S)-piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)c1ccc(NC(=O)c2cccc(C(NC(=O)Oc3ccc4[nH]ncc4c3)[C@@H]3CCCCN3)c2)cc1
InChIInChI=1S/C31H35N5O3/c1-31(2,3)23-10-12-24(13-11-23)34-29(37)21-8-6-7-20(17-21)28(27-9-4-5-16-32-27)35-30(38)39-25-14-15-26-22(18-25)19-33-36-26/h6-8,10-15,17-19,27-28,32H,4-5,9,16H2,1-3H3,(H,33,36)(H,34,37)(H,35,38)/t27-,28?/m0/s1
InChIKeyMYCLKRCYXOJPID-MBMZGMDYSA-N
MW525.65 g/mol
LogP6.08
Rot. Bonds6

About 1H-indazol-5-yl N-[[3-[(4-tert-butylphenyl)carbamoyl]phenyl]-[(2S)-piperidin-2-yl]methyl]carbamate

1H-indazol-5-yl N-[[3-[(4-tert-butylphenyl)carbamoyl]phenyl]-[(2S)-piperidin-2-yl]methyl]carbamate (PubChem CID 68672676) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 1H-indazol-5-yl N-[[3-[(4-tert-butylphenyl)carbamoyl]phenyl]-[(2S)-piperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Name1H-indazol-5-yl N-[[3-[(4-tert-butylphenyl)carbamoyl]phenyl]-[(2S)-piperidin-2-yl]methyl]carbamate
PubChem CID68672676
Molecular FormulaC31H35N5O3
Molecular Weight525.65 g/mol
Exact Mass525.27
IUPAC Name1H-indazol-5-yl N-[[3-[(4-tert-butylphenyl)carbamoyl]phenyl]-[(2S)-piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)c1ccc(NC(=O)c2cccc(C(NC(=O)Oc3ccc4[nH]ncc4c3)[C@@H]3CCCCN3)c2)cc1
InChIInChI=1S/C31H35N5O3/c1-31(2,3)23-10-12-24(13-11-23)34-29(37)21-8-6-7-20(17-21)28(27-9-4-5-16-32-27)35-30(38)39-25-14-15-26-22(18-25)19-33-36-26/h6-8,10-15,17-19,27-28,32H,4-5,9,16H2,1-3H3,(H,33,36)(H,34,37)(H,35,38)/t27-,28?/m0/s1
InChIKeyMYCLKRCYXOJPID-MBMZGMDYSA-N
XLogP6.08
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

[(3,4-dichlorophenyl)-[(2R)-piperidin-2-yl]methyl] N-(1H-indazol-5-yl)carbamate
CID 68672905
3-(2,2-dimethylpropanoylamino)-N-(1H-indazol-5-yl)benzamide
CID 134037635
1H-indazol-5-yl N-[(3-chloro-5-fluorophenyl)-(1-methylpiperidin-2-yl)methyl]carbamate
CID 68672176
N-naphthalen-2-yl-1H-indazole-5-carboxamide
CID 69422881
N-[(4-tert-butylphenyl)methyl]-1H-indazole-5-carboxamide
CID 22933798
N-(1H-indazol-5-yl)-4-methylbenzamide
CID 17163732
tert-butyl (2R)-2-(1H-indazole-5-carbonylamino)propanoate
CID 80999514
N-methyl-1H-indazole-5-carboxamide
CID 22934041
N-(1H-indazol-5-yl)-2,3-dihydro-1H-indole-5-carboxamide
CID 43704644
N-(1H-indazol-5-yl)-3-nitrobenzamide
CID 17163936
2-bromo-N-(1H-indazol-5-yl)-2-(3-methoxyphenyl)acetamide
CID 169099717
N-(piperidin-2-ylmethyl)-1H-indazol-5-amine
CID 106633290

Frequently Asked Questions

What is the IUPAC name of 1H-indazol-5-yl N-[[3-[(4-tert-butylphenyl)carbamoyl]phenyl]-[(2S)-piperidin-2-yl]methyl]carbamate?
The IUPAC name of 1H-indazol-5-yl N-[[3-[(4-tert-butylphenyl)carbamoyl]phenyl]-[(2S)-piperidin-2-yl]methyl]carbamate (CID 68672676) is 1H-indazol-5-yl N-[[3-[(4-tert-butylphenyl)carbamoyl]phenyl]-[(2S)-piperidin-2-yl]methyl]carbamate.
What is the SMILES notation for 1H-indazol-5-yl N-[[3-[(4-tert-butylphenyl)carbamoyl]phenyl]-[(2S)-piperidin-2-yl]methyl]carbamate?
The canonical SMILES for 1H-indazol-5-yl N-[[3-[(4-tert-butylphenyl)carbamoyl]phenyl]-[(2S)-piperidin-2-yl]methyl]carbamate is CC(C)(C)c1ccc(NC(=O)c2cccc(C(NC(=O)Oc3ccc4[nH]ncc4c3)[C@@H]3CCCCN3)c2)cc1.
What is the InChIKey of 1H-indazol-5-yl N-[[3-[(4-tert-butylphenyl)carbamoyl]phenyl]-[(2S)-piperidin-2-yl]methyl]carbamate?
The InChIKey is MYCLKRCYXOJPID-MBMZGMDYSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-31(2,3)23-10-12-24(13-11-23)34-29(37)21-8-6-7-20(17-21)28(27-9-4-5-16-32-27)35-30(38)39-25-14-15-26-22(18-25)19-33-36-26/h6-8,10-15,17-19,27-28,32H,4-5,9,16H2,1-3H3,(H,33,36)(H,34,37)(H,35,38)/t27-,28?/m0/s1.
What are the key properties of 1H-indazol-5-yl N-[[3-[(4-tert-butylphenyl)carbamoyl]phenyl]-[(2S)-piperidin-2-yl]methyl]carbamate?
1H-indazol-5-yl N-[[3-[(4-tert-butylphenyl)carbamoyl]phenyl]-[(2S)-piperidin-2-yl]methyl]carbamate has a molecular weight of 525.65 g/mol, XLogP of 6.08, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indazol-5-yl N-[[3-[(4-tert-butylphenyl)carbamoyl]phenyl]-[(2S)-piperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 68672676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).