tert-butyl N-[3-[2-[(3S,5R)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]carbamate

C29H41N7O2 — CID 156866833

IUPACtert-butyl N-[3-[2-[(3S,5R)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]carbamate
SMILESC[C@@H]1CN(c2cc(-c3n[nH]c4ccc(NC(=O)OC(C)(C)C)cc34)ccn2)C[C@H](C)N1CC1CCNCC1
InChIInChI=1S/C29H41N7O2/c1-19-16-35(17-20(2)36(19)18-21-8-11-30-12-9-21)26-14-22(10-13-31-26)27-24-15-23(6-7-25(24)33-34-27)32-28(37)38-29(3,4)5/h6-7,10,13-15,19-21,30H,8-9,11-12,16-18H2,1-5H3,(H,32,37)(H,33,34)/t19-,20+
InChIKeyGVOHODDNFCCOCD-BGYRXZFFSA-N
MW519.69 g/mol
LogP4.87
Rot. Bonds5

About tert-butyl N-[3-[2-[(3S,5R)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]carbamate

tert-butyl N-[3-[2-[(3S,5R)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]carbamate (PubChem CID 156866833) has the molecular formula C29H41N7O2 and a molecular weight of 519.69 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[(3S,5R)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[(3S,5R)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]carbamate
PubChem CID156866833
Molecular FormulaC29H41N7O2
Molecular Weight519.69 g/mol
Exact Mass519.33
IUPAC Nametert-butyl N-[3-[2-[(3S,5R)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]carbamate
SMILESC[C@@H]1CN(c2cc(-c3n[nH]c4ccc(NC(=O)OC(C)(C)C)cc34)ccn2)C[C@H](C)N1CC1CCNCC1
InChIInChI=1S/C29H41N7O2/c1-19-16-35(17-20(2)36(19)18-21-8-11-30-12-9-21)26-14-22(10-13-31-26)27-24-15-23(6-7-25(24)33-34-27)32-28(37)38-29(3,4)5/h6-7,10,13-15,19-21,30H,8-9,11-12,16-18H2,1-5H3,(H,32,37)(H,33,34)/t19-,20+
InChIKeyGVOHODDNFCCOCD-BGYRXZFFSA-N
XLogP4.87
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[2-[(2S,6R)-2,6-dimethyl-4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[2-[(3R,5S)-3,5-dimethyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]-4-pyridinyl]-5-nitro-1H-indazole
CID 163927364
tert-butyl 2-[3-[2-[(3S,5R)-4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]acetate
CID 163574862
tert-butyl 2-methyl-4-[4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 166765004
N-[3-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]-4,5,7,7-tetramethyltetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 156866535
(7S)-N-[3-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 156866845
N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-3-(methoxymethyl)pyrrolidine-3-carboxamide
CID 86630178
N-[3-[2-[(3R,5S)-3,5-dimethyl-4-[[1-[[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]-4,5,7,7-tetramethyltetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 170452149
(2Z)-3-amino-N-[3-[2-[4-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethyl]-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]-2-hydrazinylidene-1,6-dimethyl-4H-pyrimidine-5-carboxamide
CID 166768363
tert-butyl N-(2-piperidin-3-yl-4-pyridinyl)carbamate
CID 132550440
4,5,7,7-tetramethyl-N-[3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]tetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 156866685
[(3S)-1-[4-[5-(trifluoromethoxy)-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-yl]methanol
CID 90400768
3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-indazole
CID 118657118

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[(3S,5R)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[(3S,5R)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]carbamate (CID 156866833) is tert-butyl N-[3-[2-[(3S,5R)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[(3S,5R)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[(3S,5R)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]carbamate is C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(NC(=O)OC(C)(C)C)cc34)ccn2)C[C@H](C)N1CC1CCNCC1.
What is the InChIKey of tert-butyl N-[3-[2-[(3S,5R)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]carbamate?
The InChIKey is GVOHODDNFCCOCD-BGYRXZFFSA-N. The full InChI is InChI=1S/C29H41N7O2/c1-19-16-35(17-20(2)36(19)18-21-8-11-30-12-9-21)26-14-22(10-13-31-26)27-24-15-23(6-7-25(24)33-34-27)32-28(37)38-29(3,4)5/h6-7,10,13-15,19-21,30H,8-9,11-12,16-18H2,1-5H3,(H,32,37)(H,33,34)/t19-,20+.
What are the key properties of tert-butyl N-[3-[2-[(3S,5R)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]carbamate?
tert-butyl N-[3-[2-[(3S,5R)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]carbamate has a molecular weight of 519.69 g/mol, XLogP of 4.87, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[(3S,5R)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]carbamate is sourced from PubChem (CID 156866833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).