3,3-diamino-2-(12-chloro-10-azaspiro[6.8]pentadecan-9-yl)-N-[4-(2,4-dimethylpiperazin-1-yl)piperidin-3-yl]propanamide

C28H54ClN7O — CID 123692099

IUPAC3,3-diamino-2-(12-chloro-10-azaspiro[6.8]pentadecan-9-yl)-N-[4-(2,4-dimethylpiperazin-1-yl)piperidin-3-yl]propanamide
SMILESCC1CN(C)CCN1C1CCNCC1NC(=O)C(C(N)N)C1CC2(CCCCCC2)CCCC(Cl)CN1
InChIInChI=1S/C28H54ClN7O/c1-20-19-35(2)14-15-36(20)24-9-13-32-18-23(24)34-27(37)25(26(30)31)22-16-28(10-5-3-4-6-11-28)12-7-8-21(29)17-33-22/h20-26,32-33H,3-19,30-31H2,1-2H3,(H,34,37)
InChIKeyKFRSXGHZQQTGNT-UHFFFAOYSA-N
MW540.24 g/mol
LogP1.81
Rot. Bonds5

About 3,3-diamino-2-(12-chloro-10-azaspiro[6.8]pentadecan-9-yl)-N-[4-(2,4-dimethylpiperazin-1-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(12-chloro-10-azaspiro[6.8]pentadecan-9-yl)-N-[4-(2,4-dimethylpiperazin-1-yl)piperidin-3-yl]propanamide (PubChem CID 123692099) has the molecular formula C28H54ClN7O and a molecular weight of 540.24 g/mol. Its IUPAC name is 3,3-diamino-2-(12-chloro-10-azaspiro[6.8]pentadecan-9-yl)-N-[4-(2,4-dimethylpiperazin-1-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(12-chloro-10-azaspiro[6.8]pentadecan-9-yl)-N-[4-(2,4-dimethylpiperazin-1-yl)piperidin-3-yl]propanamide
PubChem CID123692099
Molecular FormulaC28H54ClN7O
Molecular Weight540.24 g/mol
Exact Mass539.41
IUPAC Name3,3-diamino-2-(12-chloro-10-azaspiro[6.8]pentadecan-9-yl)-N-[4-(2,4-dimethylpiperazin-1-yl)piperidin-3-yl]propanamide
SMILESCC1CN(C)CCN1C1CCNCC1NC(=O)C(C(N)N)C1CC2(CCCCCC2)CCCC(Cl)CN1
InChIInChI=1S/C28H54ClN7O/c1-20-19-35(2)14-15-36(20)24-9-13-32-18-23(24)34-27(37)25(26(30)31)22-16-28(10-5-3-4-6-11-28)12-7-8-21(29)17-33-22/h20-26,32-33H,3-19,30-31H2,1-2H3,(H,34,37)
InChIKeyKFRSXGHZQQTGNT-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-2-(12-chloro-10-azaspiro[6.8]pentadecan-9-yl)-N-[4-(2,4-dimethylpiperazin-1-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(12-chloro-10-azaspiro[6.8]pentadecan-9-yl)-N-[4-(2,4-dimethylpiperazin-1-yl)piperidin-3-yl]propanamide (CID 123692099) is 3,3-diamino-2-(12-chloro-10-azaspiro[6.8]pentadecan-9-yl)-N-[4-(2,4-dimethylpiperazin-1-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(12-chloro-10-azaspiro[6.8]pentadecan-9-yl)-N-[4-(2,4-dimethylpiperazin-1-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(12-chloro-10-azaspiro[6.8]pentadecan-9-yl)-N-[4-(2,4-dimethylpiperazin-1-yl)piperidin-3-yl]propanamide is CC1CN(C)CCN1C1CCNCC1NC(=O)C(C(N)N)C1CC2(CCCCCC2)CCCC(Cl)CN1.
What is the InChIKey of 3,3-diamino-2-(12-chloro-10-azaspiro[6.8]pentadecan-9-yl)-N-[4-(2,4-dimethylpiperazin-1-yl)piperidin-3-yl]propanamide?
The InChIKey is KFRSXGHZQQTGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54ClN7O/c1-20-19-35(2)14-15-36(20)24-9-13-32-18-23(24)34-27(37)25(26(30)31)22-16-28(10-5-3-4-6-11-28)12-7-8-21(29)17-33-22/h20-26,32-33H,3-19,30-31H2,1-2H3,(H,34,37).
What are the key properties of 3,3-diamino-2-(12-chloro-10-azaspiro[6.8]pentadecan-9-yl)-N-[4-(2,4-dimethylpiperazin-1-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-(12-chloro-10-azaspiro[6.8]pentadecan-9-yl)-N-[4-(2,4-dimethylpiperazin-1-yl)piperidin-3-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-2-(12-chloro-10-azaspiro[6.8]pentadecan-9-yl)-N-[4-(2,4-dimethylpiperazin-1-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 123692099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).