benzyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]pyrrolidin-3-yl]methyl]piperidine-1-carboxylate

C45H47N5O4 — CID 170629828

IUPACbenzyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]pyrrolidin-3-yl]methyl]piperidine-1-carboxylate
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCC(CC4CCN(C(=O)OCc5ccccc5)CC4)C3)c21
InChIInChI=1S/C45H47N5O4/c1-48-43-38(42(47-48)39-20-21-41(52-30-34-12-5-2-6-13-34)46-44(39)53-31-35-14-7-3-8-15-35)18-11-19-40(43)50-27-24-37(29-50)28-33-22-25-49(26-23-33)45(51)54-32-36-16-9-4-10-17-36/h2-21,33,37H,22-32H2,1H3
InChIKeyZGLQMLAMBCMJCL-UHFFFAOYSA-N
MW721.90 g/mol
LogP9.06
Rot. Bonds12

About benzyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]pyrrolidin-3-yl]methyl]piperidine-1-carboxylate

benzyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]pyrrolidin-3-yl]methyl]piperidine-1-carboxylate (PubChem CID 170629828) has the molecular formula C45H47N5O4 and a molecular weight of 721.90 g/mol. Its IUPAC name is benzyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]pyrrolidin-3-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]pyrrolidin-3-yl]methyl]piperidine-1-carboxylate
PubChem CID170629828
Molecular FormulaC45H47N5O4
Molecular Weight721.90 g/mol
Exact Mass721.36
IUPAC Namebenzyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]pyrrolidin-3-yl]methyl]piperidine-1-carboxylate
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCC(CC4CCN(C(=O)OCc5ccccc5)CC4)C3)c21
InChIInChI=1S/C45H47N5O4/c1-48-43-38(42(47-48)39-20-21-41(52-30-34-12-5-2-6-13-34)46-44(39)53-31-35-14-7-3-8-15-35)18-11-19-40(43)50-27-24-37(29-50)28-33-22-25-49(26-23-33)45(51)54-32-36-16-9-4-10-17-36/h2-21,33,37H,22-32H2,1H3
InChIKeyZGLQMLAMBCMJCL-UHFFFAOYSA-N
XLogP9.06
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.90
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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
(3S)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid
CID 170432446
2-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]ethyl methanesulfonate
CID 170433300
tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 170432567
methyl 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carboxylate
CID 170025918
[(3R)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]pyrrolidin-3-yl]methanol
CID 170629428
tert-butyl (3R)-3-[[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]methyl]piperidine-1-carboxylate
CID 170629775
benzyl 4-[[(3S)-3-methyl-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 170616804
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carbaldehyde
CID 170433632
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 benzyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]pyrrolidin-3-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]pyrrolidin-3-yl]methyl]piperidine-1-carboxylate (CID 170629828) is benzyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]pyrrolidin-3-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]pyrrolidin-3-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]pyrrolidin-3-yl]methyl]piperidine-1-carboxylate is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCC(CC4CCN(C(=O)OCc5ccccc5)CC4)C3)c21.
What is the InChIKey of benzyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]pyrrolidin-3-yl]methyl]piperidine-1-carboxylate?
The InChIKey is ZGLQMLAMBCMJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N5O4/c1-48-43-38(42(47-48)39-20-21-41(52-30-34-12-5-2-6-13-34)46-44(39)53-31-35-14-7-3-8-15-35)18-11-19-40(43)50-27-24-37(29-50)28-33-22-25-49(26-23-33)45(51)54-32-36-16-9-4-10-17-36/h2-21,33,37H,22-32H2,1H3.
What are the key properties of benzyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]pyrrolidin-3-yl]methyl]piperidine-1-carboxylate?
benzyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]pyrrolidin-3-yl]methyl]piperidine-1-carboxylate has a molecular weight of 721.90 g/mol, XLogP of 9.06, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]pyrrolidin-3-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 170629828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).