N-methyl-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-amine

C21H16N2 — CID 163849157

IUPACN-methyl-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-amine
SMILESCNn1c2cc3ccccc3cc2c2cc3ccccc3cc21
InChIInChI=1S/C21H16N2/c1-22-23-20-12-16-8-4-2-6-14(16)10-18(20)19-11-15-7-3-5-9-17(15)13-21(19)23/h2-13,22H,1H3
InChIKeyOSUYFYHWZLABQP-UHFFFAOYSA-N
MW296.37 g/mol
LogP5.27
Rot. Bonds1

About N-methyl-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-amine

N-methyl-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-amine (PubChem CID 163849157) has the molecular formula C21H16N2 and a molecular weight of 296.37 g/mol. Its IUPAC name is N-methyl-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-amine.

Molecular Properties

Compound NameN-methyl-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-amine
PubChem CID163849157
Molecular FormulaC21H16N2
Molecular Weight296.37 g/mol
Exact Mass296.13
IUPAC NameN-methyl-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-amine
SMILESCNn1c2cc3ccccc3cc2c2cc3ccccc3cc21
InChIInChI=1S/C21H16N2/c1-22-23-20-12-16-8-4-2-6-14(16)10-18(20)19-11-15-7-3-5-9-17(15)13-21(19)23/h2-13,22H,1H3
InChIKeyOSUYFYHWZLABQP-UHFFFAOYSA-N
XLogP5.27
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.37
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-methyl-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-amine with MolForge

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Related Compounds

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CID 126749251
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2,18-diazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(32),3,5,7,9,11,13(34),14,16,19,21,23,25,27,29(33),30-hexadecaene
CID 171595191
12-[6-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-phenylpyrimidin-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 59194562
6,13-dimethylpentacene;ethane
CID 123724624
1-[(2,3-dimethylbenzo[f]indol-1-yl)methyl]-2,3-dimethylbenzo[f]indole
CID 20682974
hexacyclo[10.10.0.02,11.04,9.014,21.015,20]docosa-1(12),2,4,6,8,10,13,15,17,19,21-undecaene
CID 14063000
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 70836926
33,33-dimethyl-1,30-diaza-33-silanonacyclo[28.2.1.02,11.04,9.012,32.013,18.019,31.020,29.022,27]tritriaconta-2,4,6,8,10,12(32),13,15,17,19(31),20,22,24,26,28-pentadecaene
CID 58249880
benzene;N-methyl-4-(5-phenylbenzo[b]carbazol-3-yl)aniline
CID 144919829
1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,6,7,9,12,14,16(27),17,19,21,23,25-tetradecaene
CID 154935200

Frequently Asked Questions

What is the IUPAC name of N-methyl-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-amine?
The IUPAC name of N-methyl-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-amine (CID 163849157) is N-methyl-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-amine.
What is the SMILES notation for N-methyl-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-amine?
The canonical SMILES for N-methyl-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-amine is CNn1c2cc3ccccc3cc2c2cc3ccccc3cc21.
What is the InChIKey of N-methyl-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-amine?
The InChIKey is OSUYFYHWZLABQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2/c1-22-23-20-12-16-8-4-2-6-14(16)10-18(20)19-11-15-7-3-5-9-17(15)13-21(19)23/h2-13,22H,1H3.
What are the key properties of N-methyl-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-amine?
N-methyl-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-amine has a molecular weight of 296.37 g/mol, XLogP of 5.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-amine is sourced from PubChem (CID 163849157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).