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

C20H27N5 — CID 59774314

IUPAC6-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
SMILESNc1nc(NCCCC2CCCN2)c2c(n1)-c1ccccc1CCC2
InChIInChI=1S/C20H27N5/c21-20-24-18-16-10-2-1-6-14(16)7-3-11-17(18)19(25-20)23-13-5-9-15-8-4-12-22-15/h1-2,6,10,15,22H,3-5,7-9,11-13H2,(H3,21,23,24,25)
InChIKeyXJRNBGORTCVLOG-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.16
Rot. Bonds5

About 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

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 (PubChem CID 59774314) has the molecular formula C20H27N5 and a molecular weight of 337.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID59774314
Molecular FormulaC20H27N5
Molecular Weight337.47 g/mol
Exact Mass337.23
IUPAC Name6-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
SMILESNc1nc(NCCCC2CCCN2)c2c(n1)-c1ccccc1CCC2
InChIInChI=1S/C20H27N5/c21-20-24-18-16-10-2-1-6-14(16)7-3-11-17(18)19(25-20)23-13-5-9-15-8-4-12-22-15/h1-2,6,10,15,22H,3-5,7-9,11-13H2,(H3,21,23,24,25)
InChIKeyXJRNBGORTCVLOG-UHFFFAOYSA-N
XLogP3.16
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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-(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
N-(3-ethoxypropyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-amine
CID 15048547
2-(3-pyrrolidin-2-ylpropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526005
3-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyridin-2-amine
CID 104973363
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
N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-amine
CID 104973469
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-[(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-[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-(2-piperidin-1-ylethyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4,6-diamine
CID 59774336

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc(NCCCC2CCCN2)c2c(n1)-c1ccccc1CCC2.
What is the InChIKey of 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?
The InChIKey is XJRNBGORTCVLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5/c21-20-24-18-16-10-2-1-6-14(16)7-3-11-17(18)19(25-20)23-13-5-9-15-8-4-12-22-15/h1-2,6,10,15,22H,3-5,7-9,11-13H2,(H3,21,23,24,25).
What are the key properties of 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?
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 has a molecular weight of 337.47 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59774314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).