N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)propanamide

C31H55FN7O2+ — CID 123610611

IUPACN-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)propanamide
SMILESCCC12CC(F)/C=[N+](/C)C(C(C(=O)NC3CNCCC3N3CCC4(CCN(C(C)=O)C4)CC3)C(N)N)CC1(CC)C2
InChIInChI=1S/C31H54FN7O2/c1-5-30-15-22(32)18-37(4)25(16-31(30,6-2)19-30)26(27(33)34)28(41)36-23-17-35-11-7-24(23)38-12-8-29(9-13-38)10-14-39(20-29)21(3)40/h18,22-27,35H,5-17,19-20,33-34H2,1-4H3/p+1/b37-18-
InChIKeyGFUAMYXPADDPPQ-AEVGBRMKSA-O
MW576.83 g/mol
LogP1.44
Rot. Bonds7

About N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)propanamide

N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)propanamide (PubChem CID 123610611) has the molecular formula C31H55FN7O2+ and a molecular weight of 576.83 g/mol. Its IUPAC name is N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)propanamide.

Molecular Properties

Compound NameN-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)propanamide
PubChem CID123610611
Molecular FormulaC31H55FN7O2+
Molecular Weight576.83 g/mol
Exact Mass576.44
IUPAC NameN-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)propanamide
SMILESCCC12CC(F)/C=[N+](/C)C(C(C(=O)NC3CNCCC3N3CCC4(CCN(C(C)=O)C4)CC3)C(N)N)CC1(CC)C2
InChIInChI=1S/C31H54FN7O2/c1-5-30-15-22(32)18-37(4)25(16-31(30,6-2)19-30)26(27(33)34)28(41)36-23-17-35-11-7-24(23)38-12-8-29(9-13-38)10-14-39(20-29)21(3)40/h18,22-27,35H,5-17,19-20,33-34H2,1-4H3/p+1/b37-18-
InChIKeyGFUAMYXPADDPPQ-AEVGBRMKSA-O
XLogP1.44
TPSA119.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.83
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 123145905
3-(6-cyclobutyl-2-fluorononyl)imino-2-(diaminomethyl)-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]hexanamide
CID 123215706
3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide
CID 123221665
3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]propanamide
CID 123313529
3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-[4-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide
CID 123385905
3,3-diamino-2-(1-ethyl-6-fluoro-4,8-dimethyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 123386044
N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide
CID 123512934
3,3-diamino-2-(4-ethyl-6-fluoro-1,8-dimethyl-4-azoniabicyclo[6.1.0]non-3-en-3-yl)-N-(4-imidazolidin-1-yl-1,6-dipropyl-2,3,4,5-tetrahydropyridin-1-ium-5-yl)propanamide
CID 123527616
3,3-diamino-N-[4-[1-(1-cyanocyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide
CID 123630773
3,3-diamino-N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide
CID 123631166
1-[3-[[3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide
CID 123746541
3,3-diamino-2-(3-fluoro-1,7-dimethyl-7-propyl-2,3,4,5,6,8-hexahydroazonin-1-ium-9-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
CID 123899987

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)propanamide?
The IUPAC name of N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)propanamide (CID 123610611) is N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)propanamide.
What is the SMILES notation for N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)propanamide?
The canonical SMILES for N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)propanamide is CCC12CC(F)/C=[N+](/C)C(C(C(=O)NC3CNCCC3N3CCC4(CCN(C(C)=O)C4)CC3)C(N)N)CC1(CC)C2.
What is the InChIKey of N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)propanamide?
The InChIKey is GFUAMYXPADDPPQ-AEVGBRMKSA-O. The full InChI is InChI=1S/C31H54FN7O2/c1-5-30-15-22(32)18-37(4)25(16-31(30,6-2)19-30)26(27(33)34)28(41)36-23-17-35-11-7-24(23)38-12-8-29(9-13-38)10-14-39(20-29)21(3)40/h18,22-27,35H,5-17,19-20,33-34H2,1-4H3/p+1/b37-18-.
What are the key properties of N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)propanamide?
N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)propanamide has a molecular weight of 576.83 g/mol, XLogP of 1.44, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)propanamide is sourced from PubChem (CID 123610611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).