3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(2R)-5-[4-(3-bromo-2-methylphenoxy)cyclohexyl]pentan-2-yl]piperazin-1-yl]-1-methylindazole

C49H56BrN5O3 — CID 170321334

IUPAC3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(2R)-5-[4-(3-bromo-2-methylphenoxy)cyclohexyl]pentan-2-yl]piperazin-1-yl]-1-methylindazole
SMILESCc1c(Br)cccc1OC1CCC(CCC[C@@H](C)N2CCN(c3cccc4c(-c5ccc(OCc6ccccc6)nc5OCc5ccccc5)nn(C)c34)CC2)CC1
InChIInChI=1S/C49H56BrN5O3/c1-35(13-10-18-37-23-25-40(26-24-37)58-45-22-12-20-43(50)36(45)2)54-29-31-55(32-30-54)44-21-11-19-41-47(52-53(3)48(41)44)42-27-28-46(56-33-38-14-6-4-7-15-38)51-49(42)57-34-39-16-8-5-9-17-39/h4-9,11-12,14-17,19-22,27-28,35,37,40H,10,13,18,23-26,29-34H2,1-3H3/t35-,37?,40?/m1/s1
InChIKeyGOTMBTJTTYNVOB-LVRWDVMESA-N
MW842.92 g/mol
LogP11.18
Rot. Bonds15

About 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(2R)-5-[4-(3-bromo-2-methylphenoxy)cyclohexyl]pentan-2-yl]piperazin-1-yl]-1-methylindazole

3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(2R)-5-[4-(3-bromo-2-methylphenoxy)cyclohexyl]pentan-2-yl]piperazin-1-yl]-1-methylindazole (PubChem CID 170321334) has the molecular formula C49H56BrN5O3 and a molecular weight of 842.92 g/mol. Its IUPAC name is 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(2R)-5-[4-(3-bromo-2-methylphenoxy)cyclohexyl]pentan-2-yl]piperazin-1-yl]-1-methylindazole.

Molecular Properties

Compound Name3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(2R)-5-[4-(3-bromo-2-methylphenoxy)cyclohexyl]pentan-2-yl]piperazin-1-yl]-1-methylindazole
PubChem CID170321334
Molecular FormulaC49H56BrN5O3
Molecular Weight842.92 g/mol
Exact Mass841.36
IUPAC Name3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(2R)-5-[4-(3-bromo-2-methylphenoxy)cyclohexyl]pentan-2-yl]piperazin-1-yl]-1-methylindazole
SMILESCc1c(Br)cccc1OC1CCC(CCC[C@@H](C)N2CCN(c3cccc4c(-c5ccc(OCc6ccccc6)nc5OCc5ccccc5)nn(C)c34)CC2)CC1
InChIInChI=1S/C49H56BrN5O3/c1-35(13-10-18-37-23-25-40(26-24-37)58-45-22-12-20-43(50)36(45)2)54-29-31-55(32-30-54)44-21-11-19-41-47(52-53(3)48(41)44)42-27-28-46(56-33-38-14-6-4-7-15-38)51-49(42)57-34-39-16-8-5-9-17-39/h4-9,11-12,14-17,19-22,27-28,35,37,40H,10,13,18,23-26,29-34H2,1-3H3/t35-,37?,40?/m1/s1
InChIKeyGOTMBTJTTYNVOB-LVRWDVMESA-N
XLogP11.18
TPSA64.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.92
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(2R)-5-[4-(3-bromo-2-methylphenoxy)cyclohexyl]pentan-2-yl]piperazin-1-yl]-1-methylindazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(2R)-5-[4-(3-bromo-2-methylphenoxy)cyclohexyl]pentan-2-yl]piperazin-1-yl]-1-methylindazole?
The IUPAC name of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(2R)-5-[4-(3-bromo-2-methylphenoxy)cyclohexyl]pentan-2-yl]piperazin-1-yl]-1-methylindazole (CID 170321334) is 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(2R)-5-[4-(3-bromo-2-methylphenoxy)cyclohexyl]pentan-2-yl]piperazin-1-yl]-1-methylindazole.
What is the SMILES notation for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(2R)-5-[4-(3-bromo-2-methylphenoxy)cyclohexyl]pentan-2-yl]piperazin-1-yl]-1-methylindazole?
The canonical SMILES for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(2R)-5-[4-(3-bromo-2-methylphenoxy)cyclohexyl]pentan-2-yl]piperazin-1-yl]-1-methylindazole is Cc1c(Br)cccc1OC1CCC(CCC[C@@H](C)N2CCN(c3cccc4c(-c5ccc(OCc6ccccc6)nc5OCc5ccccc5)nn(C)c34)CC2)CC1.
What is the InChIKey of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(2R)-5-[4-(3-bromo-2-methylphenoxy)cyclohexyl]pentan-2-yl]piperazin-1-yl]-1-methylindazole?
The InChIKey is GOTMBTJTTYNVOB-LVRWDVMESA-N. The full InChI is InChI=1S/C49H56BrN5O3/c1-35(13-10-18-37-23-25-40(26-24-37)58-45-22-12-20-43(50)36(45)2)54-29-31-55(32-30-54)44-21-11-19-41-47(52-53(3)48(41)44)42-27-28-46(56-33-38-14-6-4-7-15-38)51-49(42)57-34-39-16-8-5-9-17-39/h4-9,11-12,14-17,19-22,27-28,35,37,40H,10,13,18,23-26,29-34H2,1-3H3/t35-,37?,40?/m1/s1.
What are the key properties of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(2R)-5-[4-(3-bromo-2-methylphenoxy)cyclohexyl]pentan-2-yl]piperazin-1-yl]-1-methylindazole?
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(2R)-5-[4-(3-bromo-2-methylphenoxy)cyclohexyl]pentan-2-yl]piperazin-1-yl]-1-methylindazole has a molecular weight of 842.92 g/mol, XLogP of 11.18, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(2R)-5-[4-(3-bromo-2-methylphenoxy)cyclohexyl]pentan-2-yl]piperazin-1-yl]-1-methylindazole is sourced from PubChem (CID 170321334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).