3,3-diamino-2-[(1Z)-4-chloro-3,4,5,6,6a,7,8,9-octahydro-2H-cyclopenta[c]azocin-1-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide

C28H51ClN8O — CID 155150790

IUPAC3,3-diamino-2-[(1Z)-4-chloro-3,4,5,6,6a,7,8,9-octahydro-2H-cyclopenta[c]azocin-1-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCN1CCN(C2CCN(C3CCNCC3NC(=O)C(/C3=C4\CCCC4CCC(Cl)CN3)C(N)N)CC2)CC1
InChIInChI=1S/C28H51ClN8O/c1-35-13-15-36(16-14-35)21-8-11-37(12-9-21)24-7-10-32-18-23(24)34-28(38)25(27(30)31)26-22-4-2-3-19(22)5-6-20(29)17-33-26/h19-21,23-25,27,32-33H,2-18,30-31H2,1H3,(H,34,38)/b26-22-
InChIKeyJFRCXCTXBCRVOZ-ROMGYVFFSA-N
MW551.22 g/mol
LogP0.45
Rot. Bonds6

About 3,3-diamino-2-[(1Z)-4-chloro-3,4,5,6,6a,7,8,9-octahydro-2H-cyclopenta[c]azocin-1-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-[(1Z)-4-chloro-3,4,5,6,6a,7,8,9-octahydro-2H-cyclopenta[c]azocin-1-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 155150790) has the molecular formula C28H51ClN8O and a molecular weight of 551.22 g/mol. Its IUPAC name is 3,3-diamino-2-[(1Z)-4-chloro-3,4,5,6,6a,7,8,9-octahydro-2H-cyclopenta[c]azocin-1-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-[(1Z)-4-chloro-3,4,5,6,6a,7,8,9-octahydro-2H-cyclopenta[c]azocin-1-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID155150790
Molecular FormulaC28H51ClN8O
Molecular Weight551.22 g/mol
Exact Mass550.39
IUPAC Name3,3-diamino-2-[(1Z)-4-chloro-3,4,5,6,6a,7,8,9-octahydro-2H-cyclopenta[c]azocin-1-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCN1CCN(C2CCN(C3CCNCC3NC(=O)C(/C3=C4\CCCC4CCC(Cl)CN3)C(N)N)CC2)CC1
InChIInChI=1S/C28H51ClN8O/c1-35-13-15-36(16-14-35)21-8-11-37(12-9-21)24-7-10-32-18-23(24)34-28(38)25(27(30)31)26-22-4-2-3-19(22)5-6-20(29)17-33-26/h19-21,23-25,27,32-33H,2-18,30-31H2,1H3,(H,34,38)/b26-22-
InChIKeyJFRCXCTXBCRVOZ-ROMGYVFFSA-N
XLogP0.45
TPSA114.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.22
LogP ≤ 50.45
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-2-[(1Z)-4-chloro-3,4,5,6,6a,7,8,9-octahydro-2H-cyclopenta[c]azocin-1-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-[(1Z)-4-chloro-3,4,5,6,6a,7,8,9-octahydro-2H-cyclopenta[c]azocin-1-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 155150790) is 3,3-diamino-2-[(1Z)-4-chloro-3,4,5,6,6a,7,8,9-octahydro-2H-cyclopenta[c]azocin-1-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-[(1Z)-4-chloro-3,4,5,6,6a,7,8,9-octahydro-2H-cyclopenta[c]azocin-1-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-[(1Z)-4-chloro-3,4,5,6,6a,7,8,9-octahydro-2H-cyclopenta[c]azocin-1-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide is CN1CCN(C2CCN(C3CCNCC3NC(=O)C(/C3=C4\CCCC4CCC(Cl)CN3)C(N)N)CC2)CC1.
What is the InChIKey of 3,3-diamino-2-[(1Z)-4-chloro-3,4,5,6,6a,7,8,9-octahydro-2H-cyclopenta[c]azocin-1-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is JFRCXCTXBCRVOZ-ROMGYVFFSA-N. The full InChI is InChI=1S/C28H51ClN8O/c1-35-13-15-36(16-14-35)21-8-11-37(12-9-21)24-7-10-32-18-23(24)34-28(38)25(27(30)31)26-22-4-2-3-19(22)5-6-20(29)17-33-26/h19-21,23-25,27,32-33H,2-18,30-31H2,1H3,(H,34,38)/b26-22-.
What are the key properties of 3,3-diamino-2-[(1Z)-4-chloro-3,4,5,6,6a,7,8,9-octahydro-2H-cyclopenta[c]azocin-1-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-[(1Z)-4-chloro-3,4,5,6,6a,7,8,9-octahydro-2H-cyclopenta[c]azocin-1-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 551.22 g/mol, XLogP of 0.45, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-[(1Z)-4-chloro-3,4,5,6,6a,7,8,9-octahydro-2H-cyclopenta[c]azocin-1-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 155150790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).