3,3-diamino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide

C28H50ClFN8O2 — CID 155150685

IUPAC3,3-diamino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide
SMILESCCC1(C)CCC(F)/C=N\C(C(C(=O)NC2CNCC(Cl)C2N2CCC(C(=O)N3CCNCC3)CC2)C(N)N)C1
InChIInChI=1S/C28H50ClFN8O2/c1-3-28(2)7-4-19(30)15-35-21(14-28)23(25(31)32)26(39)36-22-17-34-16-20(29)24(22)37-10-5-18(6-11-37)27(40)38-12-8-33-9-13-38/h15,18-25,33-34H,3-14,16-17,31-32H2,1-2H3,(H,36,39)/b35-15-
InChIKeyVYASZPVWOMCJSV-BYDMSBDESA-N
MW585.21 g/mol
LogP0.43
Rot. Bonds7

About 3,3-diamino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide

3,3-diamino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide (PubChem CID 155150685) has the molecular formula C28H50ClFN8O2 and a molecular weight of 585.21 g/mol. Its IUPAC name is 3,3-diamino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide
PubChem CID155150685
Molecular FormulaC28H50ClFN8O2
Molecular Weight585.21 g/mol
Exact Mass584.37
IUPAC Name3,3-diamino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide
SMILESCCC1(C)CCC(F)/C=N\C(C(C(=O)NC2CNCC(Cl)C2N2CCC(C(=O)N3CCNCC3)CC2)C(N)N)C1
InChIInChI=1S/C28H50ClFN8O2/c1-3-28(2)7-4-19(30)15-35-21(14-28)23(25(31)32)26(39)36-22-17-34-16-20(29)24(22)37-10-5-18(6-11-37)27(40)38-12-8-33-9-13-38/h15,18-25,33-34H,3-14,16-17,31-32H2,1-2H3,(H,36,39)/b35-15-
InChIKeyVYASZPVWOMCJSV-BYDMSBDESA-N
XLogP0.43
TPSA141.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.21
LogP ≤ 50.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide (CID 155150685) is 3,3-diamino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide is CCC1(C)CCC(F)/C=N\C(C(C(=O)NC2CNCC(Cl)C2N2CCC(C(=O)N3CCNCC3)CC2)C(N)N)C1.
What is the InChIKey of 3,3-diamino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide?
The InChIKey is VYASZPVWOMCJSV-BYDMSBDESA-N. The full InChI is InChI=1S/C28H50ClFN8O2/c1-3-28(2)7-4-19(30)15-35-21(14-28)23(25(31)32)26(39)36-22-17-34-16-20(29)24(22)37-10-5-18(6-11-37)27(40)38-12-8-33-9-13-38/h15,18-25,33-34H,3-14,16-17,31-32H2,1-2H3,(H,36,39)/b35-15-.
What are the key properties of 3,3-diamino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide?
3,3-diamino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide has a molecular weight of 585.21 g/mol, XLogP of 0.43, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide is sourced from PubChem (CID 155150685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).