3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide

C30H54FN7O3 — CID 134321527

IUPAC3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide
SMILESCCOC1CN(C(=O)C2CCN(C3CCNCC3NC(=O)C(C(N)N)C3CC4(CCCC4)CCC(F)CN3)CC2)C1
InChIInChI=1S/C30H54FN7O3/c1-2-41-22-18-38(19-22)29(40)20-7-13-37(14-8-20)25-6-12-34-17-24(25)36-28(39)26(27(32)33)23-15-30(9-3-4-10-30)11-5-21(31)16-35-23/h20-27,34-35H,2-19,32-33H2,1H3,(H,36,39)
InChIKeyRYYDGXQYNOUFKM-UHFFFAOYSA-N
MW579.81 g/mol
LogP0.69
Rot. Bonds8

About 3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide

3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide (PubChem CID 134321527) has the molecular formula C30H54FN7O3 and a molecular weight of 579.81 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide
PubChem CID134321527
Molecular FormulaC30H54FN7O3
Molecular Weight579.81 g/mol
Exact Mass579.43
IUPAC Name3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide
SMILESCCOC1CN(C(=O)C2CCN(C3CCNCC3NC(=O)C(C(N)N)C3CC4(CCCC4)CCC(F)CN3)CC2)C1
InChIInChI=1S/C30H54FN7O3/c1-2-41-22-18-38(19-22)29(40)20-7-13-37(14-8-20)25-6-12-34-17-24(25)36-28(39)26(27(32)33)23-15-30(9-3-4-10-30)11-5-21(31)16-35-23/h20-27,34-35H,2-19,32-33H2,1H3,(H,36,39)
InChIKeyRYYDGXQYNOUFKM-UHFFFAOYSA-N
XLogP0.69
TPSA137.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.81
LogP ≤ 50.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide (CID 134321527) is 3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-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-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide is CCOC1CN(C(=O)C2CCN(C3CCNCC3NC(=O)C(C(N)N)C3CC4(CCCC4)CCC(F)CN3)CC2)C1.
What is the InChIKey of 3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide?
The InChIKey is RYYDGXQYNOUFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54FN7O3/c1-2-41-22-18-38(19-22)29(40)20-7-13-37(14-8-20)25-6-12-34-17-24(25)36-28(39)26(27(32)33)23-15-30(9-3-4-10-30)11-5-21(31)16-35-23/h20-27,34-35H,2-19,32-33H2,1H3,(H,36,39).
What are the key properties of 3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide?
3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide has a molecular weight of 579.81 g/mol, XLogP of 0.69, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[4-[4-(3-ethoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)propanamide is sourced from PubChem (CID 134321527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).