3,3-diamino-2-(10-chloro-3-methyl-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide

C28H52ClN7O — CID 123573345

IUPAC3,3-diamino-2-(10-chloro-3-methyl-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide
SMILESCC1CCC2(CCCC(Cl)CNC(C(C(=O)NC3CNCCC3N3CCN4CCC3CC4)C(N)N)C2)C1
InChIInChI=1S/C28H52ClN7O/c1-19-4-9-28(15-19)8-2-3-20(29)17-33-22(16-28)25(26(30)31)27(37)34-23-18-32-10-5-24(23)36-14-13-35-11-6-21(36)7-12-35/h19-26,32-33H,2-18,30-31H2,1H3,(H,34,37)
InChIKeyQSQAIYZNDCSVOI-UHFFFAOYSA-N
MW538.23 g/mol
LogP1.42
Rot. Bonds5

About 3,3-diamino-2-(10-chloro-3-methyl-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(10-chloro-3-methyl-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide (PubChem CID 123573345) has the molecular formula C28H52ClN7O and a molecular weight of 538.23 g/mol. Its IUPAC name is 3,3-diamino-2-(10-chloro-3-methyl-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(10-chloro-3-methyl-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide
PubChem CID123573345
Molecular FormulaC28H52ClN7O
Molecular Weight538.23 g/mol
Exact Mass537.39
IUPAC Name3,3-diamino-2-(10-chloro-3-methyl-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide
SMILESCC1CCC2(CCCC(Cl)CNC(C(C(=O)NC3CNCCC3N3CCN4CCC3CC4)C(N)N)C2)C1
InChIInChI=1S/C28H52ClN7O/c1-19-4-9-28(15-19)8-2-3-20(29)17-33-22(16-28)25(26(30)31)27(37)34-23-18-32-10-5-24(23)36-14-13-35-11-6-21(36)7-12-35/h19-26,32-33H,2-18,30-31H2,1H3,(H,34,37)
InChIKeyQSQAIYZNDCSVOI-UHFFFAOYSA-N
XLogP1.42
TPSA111.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.23
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(10-chloro-3-methyl-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(10-chloro-3-methyl-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide (CID 123573345) is 3,3-diamino-2-(10-chloro-3-methyl-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(10-chloro-3-methyl-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(10-chloro-3-methyl-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide is CC1CCC2(CCCC(Cl)CNC(C(C(=O)NC3CNCCC3N3CCN4CCC3CC4)C(N)N)C2)C1.
What is the InChIKey of 3,3-diamino-2-(10-chloro-3-methyl-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide?
The InChIKey is QSQAIYZNDCSVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52ClN7O/c1-19-4-9-28(15-19)8-2-3-20(29)17-33-22(16-28)25(26(30)31)27(37)34-23-18-32-10-5-24(23)36-14-13-35-11-6-21(36)7-12-35/h19-26,32-33H,2-18,30-31H2,1H3,(H,34,37).
What are the key properties of 3,3-diamino-2-(10-chloro-3-methyl-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-(10-chloro-3-methyl-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide has a molecular weight of 538.23 g/mol, XLogP of 1.42, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(10-chloro-3-methyl-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 123573345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).