8-cyclobutyl-3,9-dimethyl-6-[(8E)-6-methyl-3-[(propan-2-ylamino)methyl]-4,5,6,7-tetrahydro-3H-azonin-9-yl]-8,9-dihydro-7H-benzo[7]annulene-5-carbonitrile

C31H43N3 — CID 90775941

IUPAC8-cyclobutyl-3,9-dimethyl-6-[(8E)-6-methyl-3-[(propan-2-ylamino)methyl]-4,5,6,7-tetrahydro-3H-azonin-9-yl]-8,9-dihydro-7H-benzo[7]annulene-5-carbonitrile
SMILESCc1ccc2c(c1)C(C#N)=C(C1=C\CC(C)CCC(CNC(C)C)/C=N\1)CC(C1CCC1)C2C
InChIInChI=1S/C31H43N3/c1-20(2)33-18-24-12-9-21(3)11-14-31(34-19-24)29-16-27(25-7-6-8-25)23(5)26-13-10-22(4)15-28(26)30(29)17-32/h10,13-15,19-21,23-25,27,33H,6-9,11-12,16,18H2,1-5H3/b31-14+,34-19-
InChIKeyLJMVLMWHYILVCW-HSOIYGBESA-N
MW457.71 g/mol
LogP7.58
Rot. Bonds5

About 8-cyclobutyl-3,9-dimethyl-6-[(8E)-6-methyl-3-[(propan-2-ylamino)methyl]-4,5,6,7-tetrahydro-3H-azonin-9-yl]-8,9-dihydro-7H-benzo[7]annulene-5-carbonitrile

8-cyclobutyl-3,9-dimethyl-6-[(8E)-6-methyl-3-[(propan-2-ylamino)methyl]-4,5,6,7-tetrahydro-3H-azonin-9-yl]-8,9-dihydro-7H-benzo[7]annulene-5-carbonitrile (PubChem CID 90775941) has the molecular formula C31H43N3 and a molecular weight of 457.71 g/mol. Its IUPAC name is 8-cyclobutyl-3,9-dimethyl-6-[(8E)-6-methyl-3-[(propan-2-ylamino)methyl]-4,5,6,7-tetrahydro-3H-azonin-9-yl]-8,9-dihydro-7H-benzo[7]annulene-5-carbonitrile.

Molecular Properties

Compound Name8-cyclobutyl-3,9-dimethyl-6-[(8E)-6-methyl-3-[(propan-2-ylamino)methyl]-4,5,6,7-tetrahydro-3H-azonin-9-yl]-8,9-dihydro-7H-benzo[7]annulene-5-carbonitrile
PubChem CID90775941
Molecular FormulaC31H43N3
Molecular Weight457.71 g/mol
Exact Mass457.35
IUPAC Name8-cyclobutyl-3,9-dimethyl-6-[(8E)-6-methyl-3-[(propan-2-ylamino)methyl]-4,5,6,7-tetrahydro-3H-azonin-9-yl]-8,9-dihydro-7H-benzo[7]annulene-5-carbonitrile
SMILESCc1ccc2c(c1)C(C#N)=C(C1=C\CC(C)CCC(CNC(C)C)/C=N\1)CC(C1CCC1)C2C
InChIInChI=1S/C31H43N3/c1-20(2)33-18-24-12-9-21(3)11-14-31(34-19-24)29-16-27(25-7-6-8-25)23(5)26-13-10-22(4)15-28(26)30(29)17-32/h10,13-15,19-21,23-25,27,33H,6-9,11-12,16,18H2,1-5H3/b31-14+,34-19-
InChIKeyLJMVLMWHYILVCW-HSOIYGBESA-N
XLogP7.58
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.71
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-cyclobutyl-3,9-dimethyl-6-[(8E)-6-methyl-3-[(propan-2-ylamino)methyl]-4,5,6,7-tetrahydro-3H-azonin-9-yl]-8,9-dihydro-7H-benzo[7]annulene-5-carbonitrile?
The IUPAC name of 8-cyclobutyl-3,9-dimethyl-6-[(8E)-6-methyl-3-[(propan-2-ylamino)methyl]-4,5,6,7-tetrahydro-3H-azonin-9-yl]-8,9-dihydro-7H-benzo[7]annulene-5-carbonitrile (CID 90775941) is 8-cyclobutyl-3,9-dimethyl-6-[(8E)-6-methyl-3-[(propan-2-ylamino)methyl]-4,5,6,7-tetrahydro-3H-azonin-9-yl]-8,9-dihydro-7H-benzo[7]annulene-5-carbonitrile.
What is the SMILES notation for 8-cyclobutyl-3,9-dimethyl-6-[(8E)-6-methyl-3-[(propan-2-ylamino)methyl]-4,5,6,7-tetrahydro-3H-azonin-9-yl]-8,9-dihydro-7H-benzo[7]annulene-5-carbonitrile?
The canonical SMILES for 8-cyclobutyl-3,9-dimethyl-6-[(8E)-6-methyl-3-[(propan-2-ylamino)methyl]-4,5,6,7-tetrahydro-3H-azonin-9-yl]-8,9-dihydro-7H-benzo[7]annulene-5-carbonitrile is Cc1ccc2c(c1)C(C#N)=C(C1=C\CC(C)CCC(CNC(C)C)/C=N\1)CC(C1CCC1)C2C.
What is the InChIKey of 8-cyclobutyl-3,9-dimethyl-6-[(8E)-6-methyl-3-[(propan-2-ylamino)methyl]-4,5,6,7-tetrahydro-3H-azonin-9-yl]-8,9-dihydro-7H-benzo[7]annulene-5-carbonitrile?
The InChIKey is LJMVLMWHYILVCW-HSOIYGBESA-N. The full InChI is InChI=1S/C31H43N3/c1-20(2)33-18-24-12-9-21(3)11-14-31(34-19-24)29-16-27(25-7-6-8-25)23(5)26-13-10-22(4)15-28(26)30(29)17-32/h10,13-15,19-21,23-25,27,33H,6-9,11-12,16,18H2,1-5H3/b31-14+,34-19-.
What are the key properties of 8-cyclobutyl-3,9-dimethyl-6-[(8E)-6-methyl-3-[(propan-2-ylamino)methyl]-4,5,6,7-tetrahydro-3H-azonin-9-yl]-8,9-dihydro-7H-benzo[7]annulene-5-carbonitrile?
8-cyclobutyl-3,9-dimethyl-6-[(8E)-6-methyl-3-[(propan-2-ylamino)methyl]-4,5,6,7-tetrahydro-3H-azonin-9-yl]-8,9-dihydro-7H-benzo[7]annulene-5-carbonitrile has a molecular weight of 457.71 g/mol, XLogP of 7.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclobutyl-3,9-dimethyl-6-[(8E)-6-methyl-3-[(propan-2-ylamino)methyl]-4,5,6,7-tetrahydro-3H-azonin-9-yl]-8,9-dihydro-7H-benzo[7]annulene-5-carbonitrile is sourced from PubChem (CID 90775941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).