6-N-[(4-aminocyclohexyl)methyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine

C20H27N5 — CID 59774245

IUPAC6-N-[(4-aminocyclohexyl)methyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine
SMILESNc1nc(NCC2CCC(N)CC2)c2c(n1)-c1ccccc1CCC2
InChIInChI=1S/C20H27N5/c21-15-10-8-13(9-11-15)12-23-19-17-7-3-5-14-4-1-2-6-16(14)18(17)24-20(22)25-19/h1-2,4,6,13,15H,3,5,7-12,21H2,(H3,22,23,24,25)
InChIKeyLKVFLDJAWASMRR-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.14
Rot. Bonds3

About 6-N-[(4-aminocyclohexyl)methyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine

6-N-[(4-aminocyclohexyl)methyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine (PubChem CID 59774245) has the molecular formula C20H27N5 and a molecular weight of 337.47 g/mol. Its IUPAC name is 6-N-[(4-aminocyclohexyl)methyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine.

Molecular Properties

Compound Name6-N-[(4-aminocyclohexyl)methyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine
PubChem CID59774245
Molecular FormulaC20H27N5
Molecular Weight337.47 g/mol
Exact Mass337.23
IUPAC Name6-N-[(4-aminocyclohexyl)methyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine
SMILESNc1nc(NCC2CCC(N)CC2)c2c(n1)-c1ccccc1CCC2
InChIInChI=1S/C20H27N5/c21-15-10-8-13(9-11-15)12-23-19-17-7-3-5-14-4-1-2-6-16(14)18(17)24-20(22)25-19/h1-2,4,6,13,15H,3,5,7-12,21H2,(H3,22,23,24,25)
InChIKeyLKVFLDJAWASMRR-UHFFFAOYSA-N
XLogP3.14
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-N-[(4-aminocyclohexyl)methyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine with MolForge

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Related Compounds

6-N-(3-pyrrolidin-2-ylpropyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine
CID 59774314
6-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine
CID 25069405
6-chloro-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine
CID 86621898
6-(3-aminoazetidin-1-yl)-3,5-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-4-amine
CID 66741046
6-N-[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine
CID 59774261
6-[(3R)-3-aminopyrrolidin-1-yl]-3,5-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-4-amine
CID 67302144
6-[(3S)-3-aminopyrrolidin-1-yl]-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-4-amine
CID 67301773
6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine
CID 25071320
6-[2-(dimethylamino)ethoxy]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine
CID 25074121
6-N-methyl-6-N-[(1-methylpyrrolidin-3-yl)methyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine
CID 59774216
6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine
CID 25074119
6-(2,6-diazabicyclo[3.2.1]octan-2-yl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine
CID 66741343

Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-aminocyclohexyl)methyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine?
The IUPAC name of 6-N-[(4-aminocyclohexyl)methyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine (CID 59774245) is 6-N-[(4-aminocyclohexyl)methyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine.
What is the SMILES notation for 6-N-[(4-aminocyclohexyl)methyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine?
The canonical SMILES for 6-N-[(4-aminocyclohexyl)methyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine is Nc1nc(NCC2CCC(N)CC2)c2c(n1)-c1ccccc1CCC2.
What is the InChIKey of 6-N-[(4-aminocyclohexyl)methyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine?
The InChIKey is LKVFLDJAWASMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5/c21-15-10-8-13(9-11-15)12-23-19-17-7-3-5-14-4-1-2-6-16(14)18(17)24-20(22)25-19/h1-2,4,6,13,15H,3,5,7-12,21H2,(H3,22,23,24,25).
What are the key properties of 6-N-[(4-aminocyclohexyl)methyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine?
6-N-[(4-aminocyclohexyl)methyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine has a molecular weight of 337.47 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(4-aminocyclohexyl)methyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine is sourced from PubChem (CID 59774245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).