[4-[6-[(E)-4-[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]phenyl]but-3-enyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid

C50H43N5O4 — CID 174216392

IUPAC[4-[6-[(E)-4-[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]phenyl]but-3-enyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid
SMILESCc1cc(-c2ncnn3cc(CC/C=C/c4ccc(-c5ccc(-c6ccc(OCc7ccccc7)nc6OCc6ccccc6)cc5)cc4)cc23)ccc1CNC(=O)O
InChIInChI=1S/C50H43N5O4/c1-35-28-43(24-25-44(35)30-51-50(56)57)48-46-29-39(31-55(46)53-34-52-48)15-9-8-10-36-16-18-40(19-17-36)41-20-22-42(23-21-41)45-26-27-47(58-32-37-11-4-2-5-12-37)54-49(45)59-33-38-13-6-3-7-14-38/h2-8,10-14,16-29,31,34,51H,9,15,30,32-33H2,1H3,(H,56,57)/b10-8+
InChIKeyDGYBGFUIGIKJEP-CSKARUKUSA-N
MW777.93 g/mol
LogP11.01
Rot. Bonds15

About [4-[6-[(E)-4-[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]phenyl]but-3-enyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid

[4-[6-[(E)-4-[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]phenyl]but-3-enyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid (PubChem CID 174216392) has the molecular formula C50H43N5O4 and a molecular weight of 777.93 g/mol. Its IUPAC name is [4-[6-[(E)-4-[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]phenyl]but-3-enyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[6-[(E)-4-[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]phenyl]but-3-enyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid
PubChem CID174216392
Molecular FormulaC50H43N5O4
Molecular Weight777.93 g/mol
Exact Mass777.33
IUPAC Name[4-[6-[(E)-4-[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]phenyl]but-3-enyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid
SMILESCc1cc(-c2ncnn3cc(CC/C=C/c4ccc(-c5ccc(-c6ccc(OCc7ccccc7)nc6OCc6ccccc6)cc5)cc4)cc23)ccc1CNC(=O)O
InChIInChI=1S/C50H43N5O4/c1-35-28-43(24-25-44(35)30-51-50(56)57)48-46-29-39(31-55(46)53-34-52-48)15-9-8-10-36-16-18-40(19-17-36)41-20-22-42(23-21-41)45-26-27-47(58-32-37-11-4-2-5-12-37)54-49(45)59-33-38-13-6-3-7-14-38/h2-8,10-14,16-29,31,34,51H,9,15,30,32-33H2,1H3,(H,56,57)/b10-8+
InChIKeyDGYBGFUIGIKJEP-CSKARUKUSA-N
XLogP11.01
TPSA110.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.93
LogP ≤ 511.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[6-[(E)-4-[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]phenyl]but-3-enyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[6-[(E)-4-[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]phenyl]but-3-enyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid?
The IUPAC name of [4-[6-[(E)-4-[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]phenyl]but-3-enyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid (CID 174216392) is [4-[6-[(E)-4-[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]phenyl]but-3-enyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid.
What is the SMILES notation for [4-[6-[(E)-4-[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]phenyl]but-3-enyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid?
The canonical SMILES for [4-[6-[(E)-4-[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]phenyl]but-3-enyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid is Cc1cc(-c2ncnn3cc(CC/C=C/c4ccc(-c5ccc(-c6ccc(OCc7ccccc7)nc6OCc6ccccc6)cc5)cc4)cc23)ccc1CNC(=O)O.
What is the InChIKey of [4-[6-[(E)-4-[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]phenyl]but-3-enyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid?
The InChIKey is DGYBGFUIGIKJEP-CSKARUKUSA-N. The full InChI is InChI=1S/C50H43N5O4/c1-35-28-43(24-25-44(35)30-51-50(56)57)48-46-29-39(31-55(46)53-34-52-48)15-9-8-10-36-16-18-40(19-17-36)41-20-22-42(23-21-41)45-26-27-47(58-32-37-11-4-2-5-12-37)54-49(45)59-33-38-13-6-3-7-14-38/h2-8,10-14,16-29,31,34,51H,9,15,30,32-33H2,1H3,(H,56,57)/b10-8+.
What are the key properties of [4-[6-[(E)-4-[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]phenyl]but-3-enyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid?
[4-[6-[(E)-4-[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]phenyl]but-3-enyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid has a molecular weight of 777.93 g/mol, XLogP of 11.01, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[(E)-4-[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]phenyl]but-3-enyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid is sourced from PubChem (CID 174216392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).