5-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-1-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid

C40H45N5O4 — CID 170434661

IUPAC5-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-1-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(NC3CCC4C(C3)CN(C(=O)O)C4C(C)(C)C)cc21
InChIInChI=1S/C40H45N5O4/c1-40(2,3)37-31-17-15-29(21-28(31)23-45(37)39(46)47)41-30-16-18-32-34(22-30)44(4)43-36(32)33-19-20-35(48-24-26-11-7-5-8-12-26)42-38(33)49-25-27-13-9-6-10-14-27/h5-14,16,18-20,22,28-29,31,37,41H,15,17,21,23-25H2,1-4H3,(H,46,47)
InChIKeyBCMKXUKZWJFJED-UHFFFAOYSA-N
MW659.83 g/mol
LogP8.40
Rot. Bonds9

About 5-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-1-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid

5-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-1-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid (PubChem CID 170434661) has the molecular formula C40H45N5O4 and a molecular weight of 659.83 g/mol. Its IUPAC name is 5-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-1-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-1-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
PubChem CID170434661
Molecular FormulaC40H45N5O4
Molecular Weight659.83 g/mol
Exact Mass659.35
IUPAC Name5-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-1-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(NC3CCC4C(C3)CN(C(=O)O)C4C(C)(C)C)cc21
InChIInChI=1S/C40H45N5O4/c1-40(2,3)37-31-17-15-29(21-28(31)23-45(37)39(46)47)41-30-16-18-32-34(22-30)44(4)43-36(32)33-19-20-35(48-24-26-11-7-5-8-12-26)42-38(33)49-25-27-13-9-6-10-14-27/h5-14,16,18-20,22,28-29,31,37,41H,15,17,21,23-25H2,1-4H3,(H,46,47)
InChIKeyBCMKXUKZWJFJED-UHFFFAOYSA-N
XLogP8.40
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.83
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-1-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (6S,7S)-7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate
CID 170432961
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-ol
CID 170321681
tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylate
CID 169265542
4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylic acid
CID 170313756
tert-butyl N-[[(3S)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-3-yl]methyl]carbamate
CID 170629833
[(3R)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]pyrrolidin-3-yl]methanol
CID 170629428
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-amine
CID 170321835
[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-oxopiperidin-4-yl]carbamic acid
CID 170313748
[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate
CID 169265797
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
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
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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-1-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
The IUPAC name of 5-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-1-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid (CID 170434661) is 5-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-1-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid.
What is the SMILES notation for 5-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-1-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
The canonical SMILES for 5-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-1-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(NC3CCC4C(C3)CN(C(=O)O)C4C(C)(C)C)cc21.
What is the InChIKey of 5-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-1-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
The InChIKey is BCMKXUKZWJFJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N5O4/c1-40(2,3)37-31-17-15-29(21-28(31)23-45(37)39(46)47)41-30-16-18-32-34(22-30)44(4)43-36(32)33-19-20-35(48-24-26-11-7-5-8-12-26)42-38(33)49-25-27-13-9-6-10-14-27/h5-14,16,18-20,22,28-29,31,37,41H,15,17,21,23-25H2,1-4H3,(H,46,47).
What are the key properties of 5-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-1-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
5-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-1-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid has a molecular weight of 659.83 g/mol, XLogP of 8.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-1-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid is sourced from PubChem (CID 170434661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).