4-[3-[4-(hydroxymethyl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]butanenitrile

C16H19N7O — CID 174352859

IUPAC4-[3-[4-(hydroxymethyl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]butanenitrile
SMILESN#CCCCN1CCC(n2c(CO)nc3cnc4[nH]ncc4c32)C1
InChIInChI=1S/C16H19N7O/c17-4-1-2-5-22-6-3-11(9-22)23-14(10-24)20-13-8-18-16-12(15(13)23)7-19-21-16/h7-8,11,24H,1-3,5-6,9-10H2,(H,18,19,21)
InChIKeyXKHCGICLYCSSSA-UHFFFAOYSA-N
MW325.38 g/mol
LogP1.35
Rot. Bonds5

About 4-[3-[4-(hydroxymethyl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]butanenitrile

4-[3-[4-(hydroxymethyl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]butanenitrile (PubChem CID 174352859) has the molecular formula C16H19N7O and a molecular weight of 325.38 g/mol. Its IUPAC name is 4-[3-[4-(hydroxymethyl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[3-[4-(hydroxymethyl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]butanenitrile
PubChem CID174352859
Molecular FormulaC16H19N7O
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Name4-[3-[4-(hydroxymethyl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]butanenitrile
SMILESN#CCCCN1CCC(n2c(CO)nc3cnc4[nH]ncc4c32)C1
InChIInChI=1S/C16H19N7O/c17-4-1-2-5-22-6-3-11(9-22)23-14(10-24)20-13-8-18-16-12(15(13)23)7-19-21-16/h7-8,11,24H,1-3,5-6,9-10H2,(H,18,19,21)
InChIKeyXKHCGICLYCSSSA-UHFFFAOYSA-N
XLogP1.35
TPSA106.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-[4-(hydroxymethyl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]butanenitrile with MolForge

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Related Compounds

3-[4-[4-(hydroxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 58394551
4-[3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrrolidin-1-yl]butanenitrile
CID 174355321
(1R)-1-[3-[(3S)-1-(3,3,4,4,4-pentafluorobutyl)pyrrolidin-3-yl]-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 172515785
[3-(1-methylpyrrolidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol
CID 174352526
3-[4-(4-propyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
CID 53341498
[5-[3-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol
CID 172515795
3-[4-[4-(1-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 58395554
[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol
CID 53341006
3-[4-[4-(difluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 58394646
5-[(3S)-3-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]pentanenitrile
CID 172515818
2-[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-propan-2-ylpropanamide
CID 53340957
3-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
CID 67343448

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(hydroxymethyl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]butanenitrile?
The IUPAC name of 4-[3-[4-(hydroxymethyl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]butanenitrile (CID 174352859) is 4-[3-[4-(hydroxymethyl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]butanenitrile.
What is the SMILES notation for 4-[3-[4-(hydroxymethyl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]butanenitrile?
The canonical SMILES for 4-[3-[4-(hydroxymethyl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]butanenitrile is N#CCCCN1CCC(n2c(CO)nc3cnc4[nH]ncc4c32)C1.
What is the InChIKey of 4-[3-[4-(hydroxymethyl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]butanenitrile?
The InChIKey is XKHCGICLYCSSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O/c17-4-1-2-5-22-6-3-11(9-22)23-14(10-24)20-13-8-18-16-12(15(13)23)7-19-21-16/h7-8,11,24H,1-3,5-6,9-10H2,(H,18,19,21).
What are the key properties of 4-[3-[4-(hydroxymethyl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]butanenitrile?
4-[3-[4-(hydroxymethyl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]butanenitrile has a molecular weight of 325.38 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(hydroxymethyl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]butanenitrile is sourced from PubChem (CID 174352859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).