3,3-diamino-2-[(7Z)-1-ethyl-6-fluoro-4-azabicyclo[6.1.0]nona-4,7-dien-3-yl]-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide

C26H42FN7O2 — CID 155150792

IUPAC3,3-diamino-2-[(7Z)-1-ethyl-6-fluoro-4-azabicyclo[6.1.0]nona-4,7-dien-3-yl]-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
SMILESCCC12C/C1=C/C(F)/C=N\C(C(C(=O)NC1CNCCC1N1CCN3C(=O)CCCC3C1)C(N)N)C2
InChIInChI=1S/C26H42FN7O2/c1-2-26-11-16(26)10-17(27)13-31-19(12-26)23(24(28)29)25(36)32-20-14-30-7-6-21(20)33-8-9-34-18(15-33)4-3-5-22(34)35/h10,13,17-21,23-24,30H,2-9,11-12,14-15,28-29H2,1H3,(H,32,36)/b16-10-,31-13-
InChIKeyABRDMUMUGFOIKL-XCADULNHSA-N
MW503.67 g/mol
LogP0.30
Rot. Bonds6

About 3,3-diamino-2-[(7Z)-1-ethyl-6-fluoro-4-azabicyclo[6.1.0]nona-4,7-dien-3-yl]-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide

3,3-diamino-2-[(7Z)-1-ethyl-6-fluoro-4-azabicyclo[6.1.0]nona-4,7-dien-3-yl]-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide (PubChem CID 155150792) has the molecular formula C26H42FN7O2 and a molecular weight of 503.67 g/mol. Its IUPAC name is 3,3-diamino-2-[(7Z)-1-ethyl-6-fluoro-4-azabicyclo[6.1.0]nona-4,7-dien-3-yl]-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-[(7Z)-1-ethyl-6-fluoro-4-azabicyclo[6.1.0]nona-4,7-dien-3-yl]-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
PubChem CID155150792
Molecular FormulaC26H42FN7O2
Molecular Weight503.67 g/mol
Exact Mass503.34
IUPAC Name3,3-diamino-2-[(7Z)-1-ethyl-6-fluoro-4-azabicyclo[6.1.0]nona-4,7-dien-3-yl]-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
SMILESCCC12C/C1=C/C(F)/C=N\C(C(C(=O)NC1CNCCC1N1CCN3C(=O)CCCC3C1)C(N)N)C2
InChIInChI=1S/C26H42FN7O2/c1-2-26-11-16(26)10-17(27)13-31-19(12-26)23(24(28)29)25(36)32-20-14-30-7-6-21(20)33-8-9-34-18(15-33)4-3-5-22(34)35/h10,13,17-21,23-24,30H,2-9,11-12,14-15,28-29H2,1H3,(H,32,36)/b16-10-,31-13-
InChIKeyABRDMUMUGFOIKL-XCADULNHSA-N
XLogP0.30
TPSA129.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,3-diamino-2-[(7Z)-1-ethyl-6-fluoro-4-azabicyclo[6.1.0]nona-4,7-dien-3-yl]-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-[(7Z)-1-ethyl-6-fluoro-4-azabicyclo[6.1.0]nona-4,7-dien-3-yl]-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-[(7Z)-1-ethyl-6-fluoro-4-azabicyclo[6.1.0]nona-4,7-dien-3-yl]-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide (CID 155150792) is 3,3-diamino-2-[(7Z)-1-ethyl-6-fluoro-4-azabicyclo[6.1.0]nona-4,7-dien-3-yl]-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-[(7Z)-1-ethyl-6-fluoro-4-azabicyclo[6.1.0]nona-4,7-dien-3-yl]-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-[(7Z)-1-ethyl-6-fluoro-4-azabicyclo[6.1.0]nona-4,7-dien-3-yl]-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide is CCC12C/C1=C/C(F)/C=N\C(C(C(=O)NC1CNCCC1N1CCN3C(=O)CCCC3C1)C(N)N)C2.
What is the InChIKey of 3,3-diamino-2-[(7Z)-1-ethyl-6-fluoro-4-azabicyclo[6.1.0]nona-4,7-dien-3-yl]-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
The InChIKey is ABRDMUMUGFOIKL-XCADULNHSA-N. The full InChI is InChI=1S/C26H42FN7O2/c1-2-26-11-16(26)10-17(27)13-31-19(12-26)23(24(28)29)25(36)32-20-14-30-7-6-21(20)33-8-9-34-18(15-33)4-3-5-22(34)35/h10,13,17-21,23-24,30H,2-9,11-12,14-15,28-29H2,1H3,(H,32,36)/b16-10-,31-13-.
What are the key properties of 3,3-diamino-2-[(7Z)-1-ethyl-6-fluoro-4-azabicyclo[6.1.0]nona-4,7-dien-3-yl]-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-[(7Z)-1-ethyl-6-fluoro-4-azabicyclo[6.1.0]nona-4,7-dien-3-yl]-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide has a molecular weight of 503.67 g/mol, XLogP of 0.30, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-[(7Z)-1-ethyl-6-fluoro-4-azabicyclo[6.1.0]nona-4,7-dien-3-yl]-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 155150792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).