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

C31H59ClN8O — CID 155150605

IUPAC3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCN(C)C1CCN(C2CCN(C3CCNCC3NC(=O)C(C(N)N)C3CC4(CCCCC4)CCC(Cl)CN3)CC2)C1
InChIInChI=1S/C31H59ClN8O/c1-38(2)24-10-17-40(21-24)23-8-15-39(16-9-23)27-7-14-35-20-26(27)37-30(41)28(29(33)34)25-18-31(11-4-3-5-12-31)13-6-22(32)19-36-25/h22-29,35-36H,3-21,33-34H2,1-2H3,(H,37,41)
InChIKeyWZRZDMXSGZIBQL-UHFFFAOYSA-N
MW595.32 g/mol
LogP1.49
Rot. Bonds7

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

3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 155150605) has the molecular formula C31H59ClN8O and a molecular weight of 595.32 g/mol. Its IUPAC name is 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID155150605
Molecular FormulaC31H59ClN8O
Molecular Weight595.32 g/mol
Exact Mass594.45
IUPAC Name3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCN(C)C1CCN(C2CCN(C3CCNCC3NC(=O)C(C(N)N)C3CC4(CCCCC4)CCC(Cl)CN3)CC2)C1
InChIInChI=1S/C31H59ClN8O/c1-38(2)24-10-17-40(21-24)23-8-15-39(16-9-23)27-7-14-35-20-26(27)37-30(41)28(29(33)34)25-18-31(11-4-3-5-12-31)13-6-22(32)19-36-25/h22-29,35-36H,3-21,33-34H2,1-2H3,(H,37,41)
InChIKeyWZRZDMXSGZIBQL-UHFFFAOYSA-N
XLogP1.49
TPSA114.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.32
LogP ≤ 51.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide (CID 155150605) is 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide is CN(C)C1CCN(C2CCN(C3CCNCC3NC(=O)C(C(N)N)C3CC4(CCCCC4)CCC(Cl)CN3)CC2)C1.
What is the InChIKey of 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is WZRZDMXSGZIBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H59ClN8O/c1-38(2)24-10-17-40(21-24)23-8-15-39(16-9-23)27-7-14-35-20-26(27)37-30(41)28(29(33)34)25-18-31(11-4-3-5-12-31)13-6-22(32)19-36-25/h22-29,35-36H,3-21,33-34H2,1-2H3,(H,37,41).
What are the key properties of 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 595.32 g/mol, XLogP of 1.49, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 155150605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).