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

C28H51FN7O2+ — CID 123386044

IUPAC3,3-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
SMILESCCC12CC(C(C(=O)NC3CNCCC3N3CCN(C4CCOC4)CC3)C(N)N)/[N+](C)=C\C(F)CC1(C)C2
InChIInChI=1S/C28H50FN7O2/c1-4-28-14-23(34(3)16-19(29)13-27(28,2)18-28)24(25(30)31)26(37)33-21-15-32-7-5-22(21)36-10-8-35(9-11-36)20-6-12-38-17-20/h16,19-25,32H,4-15,17-18,30-31H2,1-3H3/p+1/b34-16-
InChIKeyYKKKMWOVQKXUBB-MJXLXAJKSA-O
MW536.76 g/mol
LogP0.12
Rot. Bonds7

About 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

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 (PubChem CID 123386044) has the molecular formula C28H51FN7O2+ and a molecular weight of 536.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3-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
PubChem CID123386044
Molecular FormulaC28H51FN7O2+
Molecular Weight536.76 g/mol
Exact Mass536.41
IUPAC Name3,3-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
SMILESCCC12CC(C(C(=O)NC3CNCCC3N3CCN(C4CCOC4)CC3)C(N)N)/[N+](C)=C\C(F)CC1(C)C2
InChIInChI=1S/C28H50FN7O2/c1-4-28-14-23(34(3)16-19(29)13-27(28,2)18-28)24(25(30)31)26(37)33-21-15-32-7-5-22(21)36-10-8-35(9-11-36)20-6-12-38-17-20/h16,19-25,32H,4-15,17-18,30-31H2,1-3H3/p+1/b34-16-
InChIKeyYKKKMWOVQKXUBB-MJXLXAJKSA-O
XLogP0.12
TPSA111.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.76
LogP ≤ 50.12
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethylazonan-2-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 123518862
3,3-diamino-2-(4-butyl-4-ethyl-8-fluoro-1-azoniacyclonona-1,9-dien-2-yl)-N-[4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 123549500
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
3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 123878829
3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 123985779
3,3-diamino-2-(4,4-diethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[5-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 134321593
3,3-diamino-N-[5-butyl-4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-3-yl]-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanamide
CID 134321829
3,3-diamino-2-(1-ethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[4-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)piperidin-3-yl]propanamide
CID 138645992
3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradec-10-en-9-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide
CID 138645993
N-[3-butyl-5-cyclopropyl-4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]-4,5-dihydro-2H-pyridin-3-yl]-2-(diaminomethyl)-3-(2-fluorobutylamino)-4-methylnonanamide
CID 155150628
3,3-diamino-2-(4-ethyl-7-fluoro-4-propyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[4-[4-(oxolan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 155150719
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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC12CC(C(C(=O)NC3CNCCC3N3CCN(C4CCOC4)CC3)C(N)N)/[N+](C)=C\C(F)CC1(C)C2.
What is the InChIKey of 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?
The InChIKey is YKKKMWOVQKXUBB-MJXLXAJKSA-O. The full InChI is InChI=1S/C28H50FN7O2/c1-4-28-14-23(34(3)16-19(29)13-27(28,2)18-28)24(25(30)31)26(37)33-21-15-32-7-5-22(21)36-10-8-35(9-11-36)20-6-12-38-17-20/h16,19-25,32H,4-15,17-18,30-31H2,1-3H3/p+1/b34-16-.
What are the key properties of 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?
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 has a molecular weight of 536.76 g/mol, XLogP of 0.12, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123386044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).