12-(3,4-dihydro-1H-isoquinolin-2-yl)pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene-11-carbonitrile

C31H24N2 — CID 102081518

IUPAC12-(3,4-dihydro-1H-isoquinolin-2-yl)pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene-11-carbonitrile
SMILESN#Cc1c2c(c3c(c1N1CCc4ccccc4C1)CCc1ccccc1-3)Cc1ccccc1-2
InChIInChI=1S/C31H24N2/c32-18-28-30-25-12-6-4-9-22(25)17-27(30)29-24-11-5-3-8-21(24)13-14-26(29)31(28)33-16-15-20-7-1-2-10-23(20)19-33/h1-12H,13-17,19H2
InChIKeyRAPWMCNQOJYIPQ-UHFFFAOYSA-N
MW424.55 g/mol
LogP6.46
Rot. Bonds1

About 12-(3,4-dihydro-1H-isoquinolin-2-yl)pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene-11-carbonitrile

12-(3,4-dihydro-1H-isoquinolin-2-yl)pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene-11-carbonitrile (PubChem CID 102081518) has the molecular formula C31H24N2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 12-(3,4-dihydro-1H-isoquinolin-2-yl)pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene-11-carbonitrile.

Molecular Properties

Compound Name12-(3,4-dihydro-1H-isoquinolin-2-yl)pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene-11-carbonitrile
PubChem CID102081518
Molecular FormulaC31H24N2
Molecular Weight424.55 g/mol
Exact Mass424.19
IUPAC Name12-(3,4-dihydro-1H-isoquinolin-2-yl)pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene-11-carbonitrile
SMILESN#Cc1c2c(c3c(c1N1CCc4ccccc4C1)CCc1ccccc1-3)Cc1ccccc1-2
InChIInChI=1S/C31H24N2/c32-18-28-30-25-12-6-4-9-22(25)17-27(30)29-24-11-5-3-8-21(24)13-14-26(29)31(28)33-16-15-20-7-1-2-10-23(20)19-33/h1-12H,13-17,19H2
InChIKeyRAPWMCNQOJYIPQ-UHFFFAOYSA-N
XLogP6.46
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12-(3,4-dihydro-1H-isoquinolin-2-yl)pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene-11-carbonitrile with MolForge

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Related Compounds

3,4-bis(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)-9,10-dihydrophenanthrene-2-carbonitrile
CID 23583444
4-(3,4-dihydro-1H-isoquinolin-2-yl)naphthalene-1-carbonitrile
CID 23080048
2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carbonitrile
CID 17221175
3-amino-1-(4-fluorophenyl)-9,10-dihydrophenanthrene-2,4-dicarbonitrile
CID 102084665
3-(4-chlorophenyl)-1-piperidin-1-yl-9,10-dihydrophenanthrene-2-carbonitrile
CID 23583445
3-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-9H-indeno[2,1-c]pyridine-4-carbonitrile
CID 122224733
1-piperidin-1-yl-3-pyridin-2-yl-9,10-dihydrophenanthrene-2-carbonitrile
CID 72697177
2-phenyl-3,4-dihydro-1H-isoquinoline
CID 11321753
4-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
CID 104711336
3-(9H-fluoren-1-yl)benzene-1,2-dicarbonitrile
CID 141495090
2-phenyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 21276884
3-bromo-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
CID 102815043

Frequently Asked Questions

What is the IUPAC name of 12-(3,4-dihydro-1H-isoquinolin-2-yl)pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene-11-carbonitrile?
The IUPAC name of 12-(3,4-dihydro-1H-isoquinolin-2-yl)pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene-11-carbonitrile (CID 102081518) is 12-(3,4-dihydro-1H-isoquinolin-2-yl)pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene-11-carbonitrile.
What is the SMILES notation for 12-(3,4-dihydro-1H-isoquinolin-2-yl)pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene-11-carbonitrile?
The canonical SMILES for 12-(3,4-dihydro-1H-isoquinolin-2-yl)pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene-11-carbonitrile is N#Cc1c2c(c3c(c1N1CCc4ccccc4C1)CCc1ccccc1-3)Cc1ccccc1-2.
What is the InChIKey of 12-(3,4-dihydro-1H-isoquinolin-2-yl)pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene-11-carbonitrile?
The InChIKey is RAPWMCNQOJYIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2/c32-18-28-30-25-12-6-4-9-22(25)17-27(30)29-24-11-5-3-8-21(24)13-14-26(29)31(28)33-16-15-20-7-1-2-10-23(20)19-33/h1-12H,13-17,19H2.
What are the key properties of 12-(3,4-dihydro-1H-isoquinolin-2-yl)pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene-11-carbonitrile?
12-(3,4-dihydro-1H-isoquinolin-2-yl)pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene-11-carbonitrile has a molecular weight of 424.55 g/mol, XLogP of 6.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,4-dihydro-1H-isoquinolin-2-yl)pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene-11-carbonitrile is sourced from PubChem (CID 102081518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).