tert-butyl N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate

C26H40N6O3 — CID 175525691

IUPACtert-butyl N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCc1cc(CC(NC(=O)OC(C)(C)C)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cn[nH]c12
InChIInChI=1S/C26H40N6O3/c1-18-14-19(15-20-17-27-29-23(18)20)16-22(28-25(34)35-26(2,3)4)24(33)32-12-10-31(11-13-32)21-6-8-30(5)9-7-21/h14-15,17,21-22H,6-13,16H2,1-5H3,(H,27,29)(H,28,34)
InChIKeyVRUSXZYBWUMQLA-UHFFFAOYSA-N
MW484.65 g/mol
LogP2.55
Rot. Bonds5

About tert-butyl N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 175525691) has the molecular formula C26H40N6O3 and a molecular weight of 484.65 g/mol. Its IUPAC name is tert-butyl N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID175525691
Molecular FormulaC26H40N6O3
Molecular Weight484.65 g/mol
Exact Mass484.32
IUPAC Nametert-butyl N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCc1cc(CC(NC(=O)OC(C)(C)C)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cn[nH]c12
InChIInChI=1S/C26H40N6O3/c1-18-14-19(15-20-17-27-29-23(18)20)16-22(28-25(34)35-26(2,3)4)24(33)32-12-10-31(11-13-32)21-6-8-30(5)9-7-21/h14-15,17,21-22H,6-13,16H2,1-5H3,(H,27,29)(H,28,34)
InChIKeyVRUSXZYBWUMQLA-UHFFFAOYSA-N
XLogP2.55
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.65
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 175525696
4-[3,5-bis(trifluoromethyl)phenyl]-N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperazine-1-carboxamide
CID 127027501
N-[1-[4-(4-fluorocyclohexyl)piperazin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 58984821
[3-[1-[[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl decanoate
CID 166706901
N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)piperidine-1-carboxamide
CID 172562800
N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 10077700
4-(2-fluoro-4-methylsulfonylphenyl)-N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperazine-1-carboxamide
CID 127028121
N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(7-oxo-2,3,4,8-tetrahydrothiopyrano[2,3-b]pyridin-6-yl)piperidine-1-carboxamide
CID 172562788
[3-[1-[[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl pent-4-enyl carbonate
CID 166706942
[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59258073
tert-butyl 4-[2-[[2-amino-3-(7-methyl-1H-indazol-5-yl)propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate
CID 129102042
N-[3-(7-ethyl-1H-indazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 11273879

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate (CID 175525691) is tert-butyl N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate is Cc1cc(CC(NC(=O)OC(C)(C)C)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cn[nH]c12.
What is the InChIKey of tert-butyl N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is VRUSXZYBWUMQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6O3/c1-18-14-19(15-20-17-27-29-23(18)20)16-22(28-25(34)35-26(2,3)4)24(33)32-12-10-31(11-13-32)21-6-8-30(5)9-7-21/h14-15,17,21-22H,6-13,16H2,1-5H3,(H,27,29)(H,28,34).
What are the key properties of tert-butyl N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 484.65 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175525691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).