3,3-diamino-N-[4-(4-tert-butylpiperazin-1-yl)piperidin-3-yl]-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)propanamide

C28H54ClN7O — CID 134321833

IUPAC3,3-diamino-N-[4-(4-tert-butylpiperazin-1-yl)piperidin-3-yl]-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)propanamide
SMILESCC(C)(C)N1CCN(C2CCNCC2NC(=O)C(C(N)N)C2CC3(CCCCC3)CCC(Cl)CN2)CC1
InChIInChI=1S/C28H54ClN7O/c1-27(2,3)36-15-13-35(14-16-36)23-8-12-32-19-22(23)34-26(37)24(25(30)31)21-17-28(9-5-4-6-10-28)11-7-20(29)18-33-21/h20-25,32-33H,4-19,30-31H2,1-3H3,(H,34,37)
InChIKeyIKGQIAMOJFGWCD-UHFFFAOYSA-N
MW540.24 g/mol
LogP1.81
Rot. Bonds5

About 3,3-diamino-N-[4-(4-tert-butylpiperazin-1-yl)piperidin-3-yl]-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)propanamide

3,3-diamino-N-[4-(4-tert-butylpiperazin-1-yl)piperidin-3-yl]-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)propanamide (PubChem CID 134321833) has the molecular formula C28H54ClN7O and a molecular weight of 540.24 g/mol. Its IUPAC name is 3,3-diamino-N-[4-(4-tert-butylpiperazin-1-yl)piperidin-3-yl]-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[4-(4-tert-butylpiperazin-1-yl)piperidin-3-yl]-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)propanamide
PubChem CID134321833
Molecular FormulaC28H54ClN7O
Molecular Weight540.24 g/mol
Exact Mass539.41
IUPAC Name3,3-diamino-N-[4-(4-tert-butylpiperazin-1-yl)piperidin-3-yl]-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)propanamide
SMILESCC(C)(C)N1CCN(C2CCNCC2NC(=O)C(C(N)N)C2CC3(CCCCC3)CCC(Cl)CN2)CC1
InChIInChI=1S/C28H54ClN7O/c1-27(2,3)36-15-13-35(14-16-36)23-8-12-32-19-22(23)34-26(37)24(25(30)31)21-17-28(9-5-4-6-10-28)11-7-20(29)18-33-21/h20-25,32-33H,4-19,30-31H2,1-3H3,(H,34,37)
InChIKeyIKGQIAMOJFGWCD-UHFFFAOYSA-N
XLogP1.81
TPSA111.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.24
LogP ≤ 51.81
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-N-[4-(4-tert-butylpiperazin-1-yl)piperidin-3-yl]-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[4-(4-tert-butylpiperazin-1-yl)piperidin-3-yl]-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)propanamide (CID 134321833) is 3,3-diamino-N-[4-(4-tert-butylpiperazin-1-yl)piperidin-3-yl]-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[4-(4-tert-butylpiperazin-1-yl)piperidin-3-yl]-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[4-(4-tert-butylpiperazin-1-yl)piperidin-3-yl]-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)propanamide is CC(C)(C)N1CCN(C2CCNCC2NC(=O)C(C(N)N)C2CC3(CCCCC3)CCC(Cl)CN2)CC1.
What is the InChIKey of 3,3-diamino-N-[4-(4-tert-butylpiperazin-1-yl)piperidin-3-yl]-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)propanamide?
The InChIKey is IKGQIAMOJFGWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54ClN7O/c1-27(2,3)36-15-13-35(14-16-36)23-8-12-32-19-22(23)34-26(37)24(25(30)31)21-17-28(9-5-4-6-10-28)11-7-20(29)18-33-21/h20-25,32-33H,4-19,30-31H2,1-3H3,(H,34,37).
What are the key properties of 3,3-diamino-N-[4-(4-tert-butylpiperazin-1-yl)piperidin-3-yl]-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)propanamide?
3,3-diamino-N-[4-(4-tert-butylpiperazin-1-yl)piperidin-3-yl]-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)propanamide has a molecular weight of 540.24 g/mol, XLogP of 1.81, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[4-(4-tert-butylpiperazin-1-yl)piperidin-3-yl]-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)propanamide is sourced from PubChem (CID 134321833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).