3,3-diamino-2-[(6Z)-6-(cyanomethyl)-1,8-diethyl-4-azabicyclo[6.1.0]nona-4,6-dien-3-yl]-N-(4-piperazin-1-ylpiperidin-3-yl)propanamide

C26H44N8O — CID 155150865

IUPAC3,3-diamino-2-[(6Z)-6-(cyanomethyl)-1,8-diethyl-4-azabicyclo[6.1.0]nona-4,6-dien-3-yl]-N-(4-piperazin-1-ylpiperidin-3-yl)propanamide
SMILESCCC12/C=C(CC#N)\C=N/C(C(C(=O)NC3CNCCC3N3CCNCC3)C(N)N)CC1(CC)C2
InChIInChI=1S/C26H44N8O/c1-3-25-13-18(5-7-27)15-32-19(14-26(25,4-2)17-25)22(23(28)29)24(35)33-20-16-31-8-6-21(20)34-11-9-30-10-12-34/h13,15,19-23,30-31H,3-6,8-12,14,16-17,28-29H2,1-2H3,(H,33,35)/b18-13-,32-15-
InChIKeyFGFZZFPRHBJCMI-YLSMIRKNSA-N
MW484.69 g/mol
LogP0.48
Rot. Bonds8

About 3,3-diamino-2-[(6Z)-6-(cyanomethyl)-1,8-diethyl-4-azabicyclo[6.1.0]nona-4,6-dien-3-yl]-N-(4-piperazin-1-ylpiperidin-3-yl)propanamide

3,3-diamino-2-[(6Z)-6-(cyanomethyl)-1,8-diethyl-4-azabicyclo[6.1.0]nona-4,6-dien-3-yl]-N-(4-piperazin-1-ylpiperidin-3-yl)propanamide (PubChem CID 155150865) has the molecular formula C26H44N8O and a molecular weight of 484.69 g/mol. Its IUPAC name is 3,3-diamino-2-[(6Z)-6-(cyanomethyl)-1,8-diethyl-4-azabicyclo[6.1.0]nona-4,6-dien-3-yl]-N-(4-piperazin-1-ylpiperidin-3-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-2-[(6Z)-6-(cyanomethyl)-1,8-diethyl-4-azabicyclo[6.1.0]nona-4,6-dien-3-yl]-N-(4-piperazin-1-ylpiperidin-3-yl)propanamide
PubChem CID155150865
Molecular FormulaC26H44N8O
Molecular Weight484.69 g/mol
Exact Mass484.36
IUPAC Name3,3-diamino-2-[(6Z)-6-(cyanomethyl)-1,8-diethyl-4-azabicyclo[6.1.0]nona-4,6-dien-3-yl]-N-(4-piperazin-1-ylpiperidin-3-yl)propanamide
SMILESCCC12/C=C(CC#N)\C=N/C(C(C(=O)NC3CNCCC3N3CCNCC3)C(N)N)CC1(CC)C2
InChIInChI=1S/C26H44N8O/c1-3-25-13-18(5-7-27)15-32-19(14-26(25,4-2)17-25)22(23(28)29)24(35)33-20-16-31-8-6-21(20)34-11-9-30-10-12-34/h13,15,19-23,30-31H,3-6,8-12,14,16-17,28-29H2,1-2H3,(H,33,35)/b18-13-,32-15-
InChIKeyFGFZZFPRHBJCMI-YLSMIRKNSA-N
XLogP0.48
TPSA144.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.69
LogP ≤ 50.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-[(6Z)-6-(cyanomethyl)-1,8-diethyl-4-azabicyclo[6.1.0]nona-4,6-dien-3-yl]-N-(4-piperazin-1-ylpiperidin-3-yl)propanamide?
The IUPAC name of 3,3-diamino-2-[(6Z)-6-(cyanomethyl)-1,8-diethyl-4-azabicyclo[6.1.0]nona-4,6-dien-3-yl]-N-(4-piperazin-1-ylpiperidin-3-yl)propanamide (CID 155150865) is 3,3-diamino-2-[(6Z)-6-(cyanomethyl)-1,8-diethyl-4-azabicyclo[6.1.0]nona-4,6-dien-3-yl]-N-(4-piperazin-1-ylpiperidin-3-yl)propanamide.
What is the SMILES notation for 3,3-diamino-2-[(6Z)-6-(cyanomethyl)-1,8-diethyl-4-azabicyclo[6.1.0]nona-4,6-dien-3-yl]-N-(4-piperazin-1-ylpiperidin-3-yl)propanamide?
The canonical SMILES for 3,3-diamino-2-[(6Z)-6-(cyanomethyl)-1,8-diethyl-4-azabicyclo[6.1.0]nona-4,6-dien-3-yl]-N-(4-piperazin-1-ylpiperidin-3-yl)propanamide is CCC12/C=C(CC#N)\C=N/C(C(C(=O)NC3CNCCC3N3CCNCC3)C(N)N)CC1(CC)C2.
What is the InChIKey of 3,3-diamino-2-[(6Z)-6-(cyanomethyl)-1,8-diethyl-4-azabicyclo[6.1.0]nona-4,6-dien-3-yl]-N-(4-piperazin-1-ylpiperidin-3-yl)propanamide?
The InChIKey is FGFZZFPRHBJCMI-YLSMIRKNSA-N. The full InChI is InChI=1S/C26H44N8O/c1-3-25-13-18(5-7-27)15-32-19(14-26(25,4-2)17-25)22(23(28)29)24(35)33-20-16-31-8-6-21(20)34-11-9-30-10-12-34/h13,15,19-23,30-31H,3-6,8-12,14,16-17,28-29H2,1-2H3,(H,33,35)/b18-13-,32-15-.
What are the key properties of 3,3-diamino-2-[(6Z)-6-(cyanomethyl)-1,8-diethyl-4-azabicyclo[6.1.0]nona-4,6-dien-3-yl]-N-(4-piperazin-1-ylpiperidin-3-yl)propanamide?
3,3-diamino-2-[(6Z)-6-(cyanomethyl)-1,8-diethyl-4-azabicyclo[6.1.0]nona-4,6-dien-3-yl]-N-(4-piperazin-1-ylpiperidin-3-yl)propanamide has a molecular weight of 484.69 g/mol, XLogP of 0.48, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-[(6Z)-6-(cyanomethyl)-1,8-diethyl-4-azabicyclo[6.1.0]nona-4,6-dien-3-yl]-N-(4-piperazin-1-ylpiperidin-3-yl)propanamide is sourced from PubChem (CID 155150865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).