3,3-diamino-2-(6-butyl-3-chloro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-3-yl]propanamide

C26H50ClN7O — CID 155150607

IUPAC3,3-diamino-2-(6-butyl-3-chloro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCCCCC12CCC(Cl)CN1C(C(C(=O)NC1CNCCC1N1CCCC(N(C)C)C1)C(N)N)C2
InChIInChI=1S/C26H50ClN7O/c1-4-5-10-26-11-8-18(27)16-34(26)22(14-26)23(24(28)29)25(35)31-20-15-30-12-9-21(20)33-13-6-7-19(17-33)32(2)3/h18-24,30H,4-17,28-29H2,1-3H3,(H,31,35)
InChIKeyLDMGYXDZRKOEMG-UHFFFAOYSA-N
MW512.19 g/mol
LogP1.12
Rot. Bonds9

About 3,3-diamino-2-(6-butyl-3-chloro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(6-butyl-3-chloro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 155150607) has the molecular formula C26H50ClN7O and a molecular weight of 512.19 g/mol. Its IUPAC name is 3,3-diamino-2-(6-butyl-3-chloro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(6-butyl-3-chloro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID155150607
Molecular FormulaC26H50ClN7O
Molecular Weight512.19 g/mol
Exact Mass511.38
IUPAC Name3,3-diamino-2-(6-butyl-3-chloro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCCCCC12CCC(Cl)CN1C(C(C(=O)NC1CNCCC1N1CCCC(N(C)C)C1)C(N)N)C2
InChIInChI=1S/C26H50ClN7O/c1-4-5-10-26-11-8-18(27)16-34(26)22(14-26)23(24(28)29)25(35)31-20-15-30-12-9-21(20)33-13-6-7-19(17-33)32(2)3/h18-24,30H,4-17,28-29H2,1-3H3,(H,31,35)
InChIKeyLDMGYXDZRKOEMG-UHFFFAOYSA-N
XLogP1.12
TPSA102.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.19
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Related Compounds

3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidin-3-yl]-2-(6-butyl-3-fluoro-1-azabicyclo[4.2.1]nonan-8-yl)propanamide
CID 134321511
3,3-diamino-2-(6-butyl-3-chloro-6-methyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-3-yl]propanamide
CID 138645967
3,3-diamino-2-(12-chloro-10-azaspiro[6.7]tetradecan-9-yl)-N-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 155150733
3,3-diamino-2-(5-fluoro-3-pentyl-4,5-dihydro-2H-pyrimidin-2-yl)-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide
CID 155150825
3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.2]decan-8-yl)-N-[4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 138645893
3,3-diamino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]-1-pentylpiperidin-3-yl]-2-[(6R)-3-chloro-6-methyl-1-azabicyclo[4.2.0]oct-2-en-8-yl]propanamide
CID 155150939
3,3-diamino-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide
CID 138645891
3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 123631211
3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide
CID 138645755
N-[4-[(3aS)-1,1-dioxo-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl]piperidin-3-yl]-3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]trideca-9,10-dien-8-yl)propanamide
CID 155151067
2-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)hexanamide
CID 54928683
N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-[(8R)-1,8-diethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl]propanamide
CID 155150750

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(6-butyl-3-chloro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(6-butyl-3-chloro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-3-yl]propanamide (CID 155150607) is 3,3-diamino-2-(6-butyl-3-chloro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(6-butyl-3-chloro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(6-butyl-3-chloro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-3-yl]propanamide is CCCCC12CCC(Cl)CN1C(C(C(=O)NC1CNCCC1N1CCCC(N(C)C)C1)C(N)N)C2.
What is the InChIKey of 3,3-diamino-2-(6-butyl-3-chloro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is LDMGYXDZRKOEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50ClN7O/c1-4-5-10-26-11-8-18(27)16-34(26)22(14-26)23(24(28)29)25(35)31-20-15-30-12-9-21(20)33-13-6-7-19(17-33)32(2)3/h18-24,30H,4-17,28-29H2,1-3H3,(H,31,35).
What are the key properties of 3,3-diamino-2-(6-butyl-3-chloro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(6-butyl-3-chloro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 512.19 g/mol, XLogP of 1.12, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(6-butyl-3-chloro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[3-(dimethylamino)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 155150607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).