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

C27H48FN7O2 — CID 134321511

IUPAC3,3-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
SMILESCCCCC12CCC(F)CN(C1)C(C(C(=O)NC1CNCCC1N1CCN3C(=O)CC[C@@H]3C1)C(N)N)C2
InChIInChI=1S/C27H48FN7O2/c1-2-3-8-27-9-6-18(28)15-34(17-27)22(13-27)24(25(29)30)26(37)32-20-14-31-10-7-21(20)33-11-12-35-19(16-33)4-5-23(35)36/h18-22,24-25,31H,2-17,29-30H2,1H3,(H,32,37)/t18?,19-,20?,21?,22?,24?,27?/m1/s1
InChIKeyYMDOFIRQKCVGDQ-JFNRMQHWSA-N
MW521.73 g/mol
LogP0.38
Rot. Bonds8

About 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

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 (PubChem CID 134321511) has the molecular formula C27H48FN7O2 and a molecular weight of 521.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3-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
PubChem CID134321511
Molecular FormulaC27H48FN7O2
Molecular Weight521.73 g/mol
Exact Mass521.39
IUPAC Name3,3-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
SMILESCCCCC12CCC(F)CN(C1)C(C(C(=O)NC1CNCCC1N1CCN3C(=O)CC[C@@H]3C1)C(N)N)C2
InChIInChI=1S/C27H48FN7O2/c1-2-3-8-27-9-6-18(28)15-34(17-27)22(13-27)24(25(29)30)26(37)32-20-14-31-10-7-21(20)33-11-12-35-19(16-33)4-5-23(35)36/h18-22,24-25,31H,2-17,29-30H2,1H3,(H,32,37)/t18?,19-,20?,21?,22?,24?,27?/m1/s1
InChIKeyYMDOFIRQKCVGDQ-JFNRMQHWSA-N
XLogP0.38
TPSA119.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.73
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3,3-diamino-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 123399706
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[4.8]tridecan-7-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide
CID 123556120
3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide
CID 123764934
3,3-diamino-2-(3-butyl-5-fluoro-7-azatricyclo[5.2.1.01,3]decan-8-yl)-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide
CID 123768890
3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-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 134321614
3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 134321935
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
(2S)-3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-propylazocan-2-yl]-N-[4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
CID 138645758
3,3-diamino-2-(3-ethyl-6-fluoro-3-methylazepan-2-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
CID 138645864
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-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide
CID 155150676

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC12CCC(F)CN(C1)C(C(C(=O)NC1CNCCC1N1CCN3C(=O)CC[C@@H]3C1)C(N)N)C2.
What is the InChIKey of 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?
The InChIKey is YMDOFIRQKCVGDQ-JFNRMQHWSA-N. The full InChI is InChI=1S/C27H48FN7O2/c1-2-3-8-27-9-6-18(28)15-34(17-27)22(13-27)24(25(29)30)26(37)32-20-14-31-10-7-21(20)33-11-12-35-19(16-33)4-5-23(35)36/h18-22,24-25,31H,2-17,29-30H2,1H3,(H,32,37)/t18?,19-,20?,21?,22?,24?,27?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 521.73 g/mol, XLogP of 0.38, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134321511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).