(3S,6S)-6-(benzylamino)-11-(4-ethoxyanilino)-2,12,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),8,10,13,15-pentaene-17-carbonitrile

C30H30N6O — CID 136640436

IUPAC(3S,6S)-6-(benzylamino)-11-(4-ethoxyanilino)-2,12,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),8,10,13,15-pentaene-17-carbonitrile
SMILESCCOc1ccc(Nc2c3c(c(C#N)c4ccnn24)N[C@H]2CC[C@H](NCc4ccccc4)CC2=C3)cc1
InChIInChI=1S/C30H30N6O/c1-2-37-24-11-8-22(9-12-24)34-30-25-17-21-16-23(32-19-20-6-4-3-5-7-20)10-13-27(21)35-29(25)26(18-31)28-14-15-33-36(28)30/h3-9,11-12,14-15,17,23,27,32,34-35H,2,10,13,16,19H2,1H3/t23-,27-/m0/s1
InChIKeyKQNJQSTWOWTXKO-HOFKKMOUSA-N
MW490.61 g/mol
LogP5.87
Rot. Bonds7

About (3S,6S)-6-(benzylamino)-11-(4-ethoxyanilino)-2,12,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),8,10,13,15-pentaene-17-carbonitrile

(3S,6S)-6-(benzylamino)-11-(4-ethoxyanilino)-2,12,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),8,10,13,15-pentaene-17-carbonitrile (PubChem CID 136640436) has the molecular formula C30H30N6O and a molecular weight of 490.61 g/mol. Its IUPAC name is (3S,6S)-6-(benzylamino)-11-(4-ethoxyanilino)-2,12,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),8,10,13,15-pentaene-17-carbonitrile.

Molecular Properties

Compound Name(3S,6S)-6-(benzylamino)-11-(4-ethoxyanilino)-2,12,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),8,10,13,15-pentaene-17-carbonitrile
PubChem CID136640436
Molecular FormulaC30H30N6O
Molecular Weight490.61 g/mol
Exact Mass490.25
IUPAC Name(3S,6S)-6-(benzylamino)-11-(4-ethoxyanilino)-2,12,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),8,10,13,15-pentaene-17-carbonitrile
SMILESCCOc1ccc(Nc2c3c(c(C#N)c4ccnn24)N[C@H]2CC[C@H](NCc4ccccc4)CC2=C3)cc1
InChIInChI=1S/C30H30N6O/c1-2-37-24-11-8-22(9-12-24)34-30-25-17-21-16-23(32-19-20-6-4-3-5-7-20)10-13-27(21)35-29(25)26(18-31)28-14-15-33-36(28)30/h3-9,11-12,14-15,17,23,27,32,34-35H,2,10,13,16,19H2,1H3/t23-,27-/m0/s1
InChIKeyKQNJQSTWOWTXKO-HOFKKMOUSA-N
XLogP5.87
TPSA86.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S,6S)-6-(benzylamino)-11-(4-ethoxyanilino)-2,12,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),8,10,13,15-pentaene-17-carbonitrile with MolForge

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Related Compounds

5-[3-(cyclohexylamino)propylamino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile
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5-amino-7-(4-ethoxyanilino)-6-ethylpyrazolo[1,5-a]pyridine-4-carbonitrile
CID 143308450
7-(4-ethoxyanilino)-6-methyl-5-[[4-(2-methylpropylamino)cyclohexyl]amino]pyrazolo[1,5-a]pyridine-4-carbonitrile;2,2,2-trifluoroacetic acid
CID 69274343
7-(4-ethoxyanilino)-6-methyl-5-(2-pyrrolidin-2-ylethylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile
CID 45485219
7-(4-ethoxyanilino)-6-methyl-5-(piperidin-2-ylmethylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile;2,2,2-trifluoroacetic acid
CID 69282951
N-[[4-(4-ethoxyphenyl)phenyl]methyl]cyclopropanamine
CID 61025702
N-[[4-(2-phenylethoxy)phenyl]methyl]cyclopropanamine
CID 39366707
N,1-dibenzyl-3-(4-ethoxyphenyl)piperidin-4-amine
CID 6488319
5-N-(4-aminocyclohexyl)-6-ethyl-7-N-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 10049731
N-[(4-ethoxyphenyl)methyl]-1-methylpyrrolidin-3-amine
CID 54950112
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CID 17331532
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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-(benzylamino)-11-(4-ethoxyanilino)-2,12,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),8,10,13,15-pentaene-17-carbonitrile?
The IUPAC name of (3S,6S)-6-(benzylamino)-11-(4-ethoxyanilino)-2,12,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),8,10,13,15-pentaene-17-carbonitrile (CID 136640436) is (3S,6S)-6-(benzylamino)-11-(4-ethoxyanilino)-2,12,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),8,10,13,15-pentaene-17-carbonitrile.
What is the SMILES notation for (3S,6S)-6-(benzylamino)-11-(4-ethoxyanilino)-2,12,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),8,10,13,15-pentaene-17-carbonitrile?
The canonical SMILES for (3S,6S)-6-(benzylamino)-11-(4-ethoxyanilino)-2,12,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),8,10,13,15-pentaene-17-carbonitrile is CCOc1ccc(Nc2c3c(c(C#N)c4ccnn24)N[C@H]2CC[C@H](NCc4ccccc4)CC2=C3)cc1.
What is the InChIKey of (3S,6S)-6-(benzylamino)-11-(4-ethoxyanilino)-2,12,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),8,10,13,15-pentaene-17-carbonitrile?
The InChIKey is KQNJQSTWOWTXKO-HOFKKMOUSA-N. The full InChI is InChI=1S/C30H30N6O/c1-2-37-24-11-8-22(9-12-24)34-30-25-17-21-16-23(32-19-20-6-4-3-5-7-20)10-13-27(21)35-29(25)26(18-31)28-14-15-33-36(28)30/h3-9,11-12,14-15,17,23,27,32,34-35H,2,10,13,16,19H2,1H3/t23-,27-/m0/s1.
What are the key properties of (3S,6S)-6-(benzylamino)-11-(4-ethoxyanilino)-2,12,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),8,10,13,15-pentaene-17-carbonitrile?
(3S,6S)-6-(benzylamino)-11-(4-ethoxyanilino)-2,12,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),8,10,13,15-pentaene-17-carbonitrile has a molecular weight of 490.61 g/mol, XLogP of 5.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-(benzylamino)-11-(4-ethoxyanilino)-2,12,13-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),8,10,13,15-pentaene-17-carbonitrile is sourced from PubChem (CID 136640436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).