3,3-diamino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]-1-ethylpiperidin-3-yl]-2-(1-ethyl-6-fluoro-4,8-dimethyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide

C29H57FN8O — CID 123875958

IUPAC3,3-diamino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]-1-ethylpiperidin-3-yl]-2-(1-ethyl-6-fluoro-4,8-dimethyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide
SMILESCCN1CCC(N2CC(CCN(C)C)CN2)C(NC(=O)C(C(N)N)C2CC3(CC)CC3(C)CC(F)CN2C)C1
InChIInChI=1S/C29H57FN8O/c1-7-29-14-24(36(6)17-21(30)13-28(29,3)19-29)25(26(31)32)27(39)34-22-18-37(8-2)12-10-23(22)38-16-20(15-33-38)9-11-35(4)5/h20-26,33H,7-19,31-32H2,1-6H3,(H,34,39)
InChIKeyHIMKOYDQBRSKQH-UHFFFAOYSA-N
MW552.83 g/mol
LogP1.05
Rot. Bonds10

About 3,3-diamino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]-1-ethylpiperidin-3-yl]-2-(1-ethyl-6-fluoro-4,8-dimethyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide

3,3-diamino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]-1-ethylpiperidin-3-yl]-2-(1-ethyl-6-fluoro-4,8-dimethyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide (PubChem CID 123875958) has the molecular formula C29H57FN8O and a molecular weight of 552.83 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]-1-ethylpiperidin-3-yl]-2-(1-ethyl-6-fluoro-4,8-dimethyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]-1-ethylpiperidin-3-yl]-2-(1-ethyl-6-fluoro-4,8-dimethyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide
PubChem CID123875958
Molecular FormulaC29H57FN8O
Molecular Weight552.83 g/mol
Exact Mass552.46
IUPAC Name3,3-diamino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]-1-ethylpiperidin-3-yl]-2-(1-ethyl-6-fluoro-4,8-dimethyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide
SMILESCCN1CCC(N2CC(CCN(C)C)CN2)C(NC(=O)C(C(N)N)C2CC3(CC)CC3(C)CC(F)CN2C)C1
InChIInChI=1S/C29H57FN8O/c1-7-29-14-24(36(6)17-21(30)13-28(29,3)19-29)25(26(31)32)27(39)34-22-18-37(8-2)12-10-23(22)38-16-20(15-33-38)9-11-35(4)5/h20-26,33H,7-19,31-32H2,1-6H3,(H,34,39)
InChIKeyHIMKOYDQBRSKQH-UHFFFAOYSA-N
XLogP1.05
TPSA106.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.83
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide
CID 123262106
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-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-(4-hexyl-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-4-yl)propanamide
CID 138645961
3,3-diamino-2-(6-fluoro-8-methyl-1-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide
CID 156302424

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]-1-ethylpiperidin-3-yl]-2-(1-ethyl-6-fluoro-4,8-dimethyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]-1-ethylpiperidin-3-yl]-2-(1-ethyl-6-fluoro-4,8-dimethyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide (CID 123875958) is 3,3-diamino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]-1-ethylpiperidin-3-yl]-2-(1-ethyl-6-fluoro-4,8-dimethyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]-1-ethylpiperidin-3-yl]-2-(1-ethyl-6-fluoro-4,8-dimethyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]-1-ethylpiperidin-3-yl]-2-(1-ethyl-6-fluoro-4,8-dimethyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide is CCN1CCC(N2CC(CCN(C)C)CN2)C(NC(=O)C(C(N)N)C2CC3(CC)CC3(C)CC(F)CN2C)C1.
What is the InChIKey of 3,3-diamino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]-1-ethylpiperidin-3-yl]-2-(1-ethyl-6-fluoro-4,8-dimethyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide?
The InChIKey is HIMKOYDQBRSKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57FN8O/c1-7-29-14-24(36(6)17-21(30)13-28(29,3)19-29)25(26(31)32)27(39)34-22-18-37(8-2)12-10-23(22)38-16-20(15-33-38)9-11-35(4)5/h20-26,33H,7-19,31-32H2,1-6H3,(H,34,39).
What are the key properties of 3,3-diamino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]-1-ethylpiperidin-3-yl]-2-(1-ethyl-6-fluoro-4,8-dimethyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide?
3,3-diamino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]-1-ethylpiperidin-3-yl]-2-(1-ethyl-6-fluoro-4,8-dimethyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide has a molecular weight of 552.83 g/mol, XLogP of 1.05, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]-1-ethylpiperidin-3-yl]-2-(1-ethyl-6-fluoro-4,8-dimethyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide is sourced from PubChem (CID 123875958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).