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

C27H50FN7O — CID 138645891

IUPAC3,3-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
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCC2(CCNC2)CC1)C1CC2(CCCC2)CCC(F)CN1
InChIInChI=1S/C27H50FN7O/c28-19-3-7-26(5-1-2-6-26)15-20(33-16-19)23(24(29)30)25(36)34-21-17-31-11-4-22(21)35-13-9-27(10-14-35)8-12-32-18-27/h19-24,31-33H,1-18,29-30H2,(H,34,36)
InChIKeyMRKSWNCEPDLKMC-UHFFFAOYSA-N
MW507.74 g/mol
LogP0.81
Rot. Bonds5

About 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

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 (PubChem CID 138645891) has the molecular formula C27H50FN7O and a molecular weight of 507.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3-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
PubChem CID138645891
Molecular FormulaC27H50FN7O
Molecular Weight507.74 g/mol
Exact Mass507.41
IUPAC Name3,3-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
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCC2(CCNC2)CC1)C1CC2(CCCC2)CCC(F)CN1
InChIInChI=1S/C27H50FN7O/c28-19-3-7-26(5-1-2-6-26)15-20(33-16-19)23(24(29)30)25(36)34-21-17-31-11-4-22(21)35-13-9-27(10-14-35)8-12-32-18-27/h19-24,31-33H,1-18,29-30H2,(H,34,36)
InChIKeyMRKSWNCEPDLKMC-UHFFFAOYSA-N
XLogP0.81
TPSA120.47 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.74
LogP ≤ 50.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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-(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
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-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide
CID 155150666
3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 134321523
3,3-diamino-N-[5-chloro-4-[4-[hydroxy(piperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide
CID 123154230
3,3-diamino-N-[4-(1-azabicyclo[2.2.1]heptan-3-yloxy)-5-propylpiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide
CID 155150701
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-7,7-dipropyl-azacycloundec-2-yl)-N-(5-fluoro-4-pyrrolidin-1-ylpiperidin-3-yl)propanamide
CID 163523990
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
3,3-diamino-2-[(11E)-11-fluoro-9-azaspiro[5.7]tridec-11-en-8-yl]-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide
CID 155150588
2-amino-6-fluoro-N-(4-piperidin-1-ylpiperidin-3-yl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643738
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(N)C(C(=O)NC1CNCCC1N1CCC2(CCNC2)CC1)C1CC2(CCCC2)CCC(F)CN1.
What is the InChIKey of 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?
The InChIKey is MRKSWNCEPDLKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50FN7O/c28-19-3-7-26(5-1-2-6-26)15-20(33-16-19)23(24(29)30)25(36)34-21-17-31-11-4-22(21)35-13-9-27(10-14-35)8-12-32-18-27/h19-24,31-33H,1-18,29-30H2,(H,34,36).
What are the key properties of 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?
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 has a molecular weight of 507.74 g/mol, XLogP of 0.81, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138645891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).