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1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylamino)-3-pyridinyl]-8-phenylisoquinoline-3-carbonitrile;ethane;formaldehyde;methanol

C44H49N5O3 — CID 144706483

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylamino)-3-pyridinyl]-8-phenylisoquinoline-3-carbonitrile;ethane;formaldehyde;methanol
SMILESC=O.CC.CO.COc1ccc(CN(Cc2ccccc2)c2nc(C#N)c(-c3cncc(NC(C)(C)C)c3)c3cccc(-c4ccccc4)c23)cc1
InChIInChI=1S/C40H37N5O.C2H6.CH4O.CH2O/c1-40(2,3)44-32-22-31(24-42-25-32)37-35-17-11-16-34(30-14-9-6-10-15-30)38(35)39(43-36(37)23-41)45(26-28-12-7-5-8-13-28)27-29-18-20-33(46-4)21-19-29;3*1-2/h5-22,24-25,44H,26-27H2,1-4H3;1-2H3;2H,1H3;1H2
InChIKeyYYTXEQKMSMMLCZ-UHFFFAOYSA-N
MW695.91 g/mol
LogP9.71
Rot. Bonds9

About 1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylamino)-3-pyridinyl]-8-phenylisoquinoline-3-carbonitrile;ethane;formaldehyde;methanol

1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylamino)-3-pyridinyl]-8-phenylisoquinoline-3-carbonitrile;ethane;formaldehyde;methanol (PubChem CID 144706483) has the molecular formula C44H49N5O3 and a molecular weight of 695.91 g/mol. Its IUPAC name is 1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylamino)-3-pyridinyl]-8-phenylisoquinoline-3-carbonitrile;ethane;formaldehyde;methanol.

Molecular Properties

Compound Name1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylamino)-3-pyridinyl]-8-phenylisoquinoline-3-carbonitrile;ethane;formaldehyde;methanol
PubChem CID144706483
Molecular FormulaC44H49N5O3
Molecular Weight695.91 g/mol
Exact Mass695.38
IUPAC Name1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylamino)-3-pyridinyl]-8-phenylisoquinoline-3-carbonitrile;ethane;formaldehyde;methanol
SMILESC=O.CC.CO.COc1ccc(CN(Cc2ccccc2)c2nc(C#N)c(-c3cncc(NC(C)(C)C)c3)c3cccc(-c4ccccc4)c23)cc1
InChIInChI=1S/C40H37N5O.C2H6.CH4O.CH2O/c1-40(2,3)44-32-22-31(24-42-25-32)37-35-17-11-16-34(30-14-9-6-10-15-30)38(35)39(43-36(37)23-41)45(26-28-12-7-5-8-13-28)27-29-18-20-33(46-4)21-19-29;3*1-2/h5-22,24-25,44H,26-27H2,1-4H3;1-2H3;2H,1H3;1H2
InChIKeyYYTXEQKMSMMLCZ-UHFFFAOYSA-N
XLogP9.71
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.91
LogP ≤ 59.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylamino)-3-pyridinyl]-8-phenylisoquinoline-3-carbonitrile;ethane;formaldehyde;methanol?
The IUPAC name of 1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylamino)-3-pyridinyl]-8-phenylisoquinoline-3-carbonitrile;ethane;formaldehyde;methanol (CID 144706483) is 1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylamino)-3-pyridinyl]-8-phenylisoquinoline-3-carbonitrile;ethane;formaldehyde;methanol.
What is the SMILES notation for 1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylamino)-3-pyridinyl]-8-phenylisoquinoline-3-carbonitrile;ethane;formaldehyde;methanol?
The canonical SMILES for 1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylamino)-3-pyridinyl]-8-phenylisoquinoline-3-carbonitrile;ethane;formaldehyde;methanol is C=O.CC.CO.COc1ccc(CN(Cc2ccccc2)c2nc(C#N)c(-c3cncc(NC(C)(C)C)c3)c3cccc(-c4ccccc4)c23)cc1.
What is the InChIKey of 1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylamino)-3-pyridinyl]-8-phenylisoquinoline-3-carbonitrile;ethane;formaldehyde;methanol?
The InChIKey is YYTXEQKMSMMLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N5O.C2H6.CH4O.CH2O/c1-40(2,3)44-32-22-31(24-42-25-32)37-35-17-11-16-34(30-14-9-6-10-15-30)38(35)39(43-36(37)23-41)45(26-28-12-7-5-8-13-28)27-29-18-20-33(46-4)21-19-29;3*1-2/h5-22,24-25,44H,26-27H2,1-4H3;1-2H3;2H,1H3;1H2.
What are the key properties of 1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylamino)-3-pyridinyl]-8-phenylisoquinoline-3-carbonitrile;ethane;formaldehyde;methanol?
1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylamino)-3-pyridinyl]-8-phenylisoquinoline-3-carbonitrile;ethane;formaldehyde;methanol has a molecular weight of 695.91 g/mol, XLogP of 9.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylamino)-3-pyridinyl]-8-phenylisoquinoline-3-carbonitrile;ethane;formaldehyde;methanol is sourced from PubChem (CID 144706483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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