tert-butyl (3R)-3-[[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]methyl]piperidine-1-carboxylate

C38H43N5O4 — CID 170629775

IUPACtert-butyl (3R)-3-[[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]methyl]piperidine-1-carboxylate
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(NC[C@H]3CCCN(C(=O)OC(C)(C)C)C3)c21
InChIInChI=1S/C38H43N5O4/c1-38(2,3)47-37(44)43-22-12-17-29(24-43)23-39-32-19-11-18-30-34(41-42(4)35(30)32)31-20-21-33(45-25-27-13-7-5-8-14-27)40-36(31)46-26-28-15-9-6-10-16-28/h5-11,13-16,18-21,29,39H,12,17,22-26H2,1-4H3/t29-/m1/s1
InChIKeyBIRHNBMTBJWXIC-GDLZYMKVSA-N
MW633.79 g/mol
LogP7.85
Rot. Bonds10

About tert-butyl (3R)-3-[[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 170629775) has the molecular formula C38H43N5O4 and a molecular weight of 633.79 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID170629775
Molecular FormulaC38H43N5O4
Molecular Weight633.79 g/mol
Exact Mass633.33
IUPAC Nametert-butyl (3R)-3-[[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]methyl]piperidine-1-carboxylate
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(NC[C@H]3CCCN(C(=O)OC(C)(C)C)C3)c21
InChIInChI=1S/C38H43N5O4/c1-38(2,3)47-37(44)43-22-12-17-29(24-43)23-39-32-19-11-18-30-34(41-42(4)35(30)32)31-20-21-33(45-25-27-13-7-5-8-14-27)40-36(31)46-26-28-15-9-6-10-16-28/h5-11,13-16,18-21,29,39H,12,17,22-26H2,1-4H3/t29-/m1/s1
InChIKeyBIRHNBMTBJWXIC-GDLZYMKVSA-N
XLogP7.85
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.79
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3R)-3-[[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate
CID 170432512
tert-butyl 8-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate
CID 170433468
tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 170433010
tert-butyl N-[[(3S)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-3-yl]methyl]carbamate
CID 170629833
4-[(1R)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylic acid
CID 170433417
benzyl 4-[(1S)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylate
CID 170617044
tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylate
CID 169265542
tert-butyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-4-yl]methyl]-1,4-diazepane-1-carboxylate
CID 170432913
tert-butyl (3S,4R)-4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidine-1-carboxylate
CID 170616947
methyl 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carboxylate
CID 170025918
tert-butyl 4-[[(2R)-4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperazin-1-yl]methyl]piperidine-1-carboxylate
CID 170616948
tert-butyl 4-[(1R)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 170616756

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]methyl]piperidine-1-carboxylate (CID 170629775) is tert-butyl (3R)-3-[[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]methyl]piperidine-1-carboxylate is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(NC[C@H]3CCCN(C(=O)OC(C)(C)C)C3)c21.
What is the InChIKey of tert-butyl (3R)-3-[[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is BIRHNBMTBJWXIC-GDLZYMKVSA-N. The full InChI is InChI=1S/C38H43N5O4/c1-38(2,3)47-37(44)43-22-12-17-29(24-43)23-39-32-19-11-18-30-34(41-42(4)35(30)32)31-20-21-33(45-25-27-13-7-5-8-14-27)40-36(31)46-26-28-15-9-6-10-16-28/h5-11,13-16,18-21,29,39H,12,17,22-26H2,1-4H3/t29-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 633.79 g/mol, XLogP of 7.85, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 170629775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).