2-[[ethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-9H-imidazo[1,2-a]azepine-3-carbonitrile

C26H33N7 — CID 143518539

IUPAC2-[[ethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-9H-imidazo[1,2-a]azepine-3-carbonitrile
SMILESCCN(Cc1nc2n(c1C#N)C(N1CCN(C)CC1)=CC=CC2)[C@H]1CCCc2cccnc21
InChIInChI=1S/C26H33N7/c1-3-31(22-10-6-8-20-9-7-13-28-26(20)22)19-21-23(18-27)33-24(29-21)11-4-5-12-25(33)32-16-14-30(2)15-17-32/h4-5,7,9,12-13,22H,3,6,8,10-11,14-17,19H2,1-2H3/t22-/m0/s1
InChIKeyLNDDHWAVDHZLLP-QFIPXVFZSA-N
MW443.60 g/mol
LogP3.21
Rot. Bonds5

About 2-[[ethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-9H-imidazo[1,2-a]azepine-3-carbonitrile

2-[[ethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-9H-imidazo[1,2-a]azepine-3-carbonitrile (PubChem CID 143518539) has the molecular formula C26H33N7 and a molecular weight of 443.60 g/mol. Its IUPAC name is 2-[[ethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-9H-imidazo[1,2-a]azepine-3-carbonitrile.

Molecular Properties

Compound Name2-[[ethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-9H-imidazo[1,2-a]azepine-3-carbonitrile
PubChem CID143518539
Molecular FormulaC26H33N7
Molecular Weight443.60 g/mol
Exact Mass443.28
IUPAC Name2-[[ethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-9H-imidazo[1,2-a]azepine-3-carbonitrile
SMILESCCN(Cc1nc2n(c1C#N)C(N1CCN(C)CC1)=CC=CC2)[C@H]1CCCc2cccnc21
InChIInChI=1S/C26H33N7/c1-3-31(22-10-6-8-20-9-7-13-28-26(20)22)19-21-23(18-27)33-24(29-21)11-4-5-12-25(33)32-16-14-30(2)15-17-32/h4-5,7,9,12-13,22H,3,6,8,10-11,14-17,19H2,1-2H3/t22-/m0/s1
InChIKeyLNDDHWAVDHZLLP-QFIPXVFZSA-N
XLogP3.21
TPSA64.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[ethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-9H-imidazo[1,2-a]azepine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-9H-imidazo[1,2-a]azepine-3-carbonitrile?
The IUPAC name of 2-[[ethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-9H-imidazo[1,2-a]azepine-3-carbonitrile (CID 143518539) is 2-[[ethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-9H-imidazo[1,2-a]azepine-3-carbonitrile.
What is the SMILES notation for 2-[[ethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-9H-imidazo[1,2-a]azepine-3-carbonitrile?
The canonical SMILES for 2-[[ethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-9H-imidazo[1,2-a]azepine-3-carbonitrile is CCN(Cc1nc2n(c1C#N)C(N1CCN(C)CC1)=CC=CC2)[C@H]1CCCc2cccnc21.
What is the InChIKey of 2-[[ethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-9H-imidazo[1,2-a]azepine-3-carbonitrile?
The InChIKey is LNDDHWAVDHZLLP-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33N7/c1-3-31(22-10-6-8-20-9-7-13-28-26(20)22)19-21-23(18-27)33-24(29-21)11-4-5-12-25(33)32-16-14-30(2)15-17-32/h4-5,7,9,12-13,22H,3,6,8,10-11,14-17,19H2,1-2H3/t22-/m0/s1.
What are the key properties of 2-[[ethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-9H-imidazo[1,2-a]azepine-3-carbonitrile?
2-[[ethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-9H-imidazo[1,2-a]azepine-3-carbonitrile has a molecular weight of 443.60 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)-9H-imidazo[1,2-a]azepine-3-carbonitrile is sourced from PubChem (CID 143518539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).