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

C25H47FN6O2 — CID 155150859

IUPAC3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide
SMILESCN1CCC(OC2CCNCC2NC(=O)C(C(N)N)C2CC3(CCCC3)CCC(F)CN2)CC1
InChIInChI=1S/C25H47FN6O2/c1-32-12-6-18(7-13-32)34-21-5-11-29-16-20(21)31-24(33)22(23(27)28)19-14-25(8-2-3-9-25)10-4-17(26)15-30-19/h17-23,29-30H,2-16,27-28H2,1H3,(H,31,33)
InChIKeyDKZPNADVXGMUJD-UHFFFAOYSA-N
MW482.69 g/mol
LogP0.84
Rot. Bonds6

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

3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide (PubChem CID 155150859) has the molecular formula C25H47FN6O2 and a molecular weight of 482.69 g/mol. Its IUPAC name is 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide
PubChem CID155150859
Molecular FormulaC25H47FN6O2
Molecular Weight482.69 g/mol
Exact Mass482.37
IUPAC Name3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide
SMILESCN1CCC(OC2CCNCC2NC(=O)C(C(N)N)C2CC3(CCCC3)CCC(F)CN2)CC1
InChIInChI=1S/C25H47FN6O2/c1-32-12-6-18(7-13-32)34-21-5-11-29-16-20(21)31-24(33)22(23(27)28)19-14-25(8-2-3-9-25)10-4-17(26)15-30-19/h17-23,29-30H,2-16,27-28H2,1H3,(H,31,33)
InChIKeyDKZPNADVXGMUJD-UHFFFAOYSA-N
XLogP0.84
TPSA117.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.69
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide (CID 155150859) is 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide is CN1CCC(OC2CCNCC2NC(=O)C(C(N)N)C2CC3(CCCC3)CCC(F)CN2)CC1.
What is the InChIKey of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide?
The InChIKey is DKZPNADVXGMUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47FN6O2/c1-32-12-6-18(7-13-32)34-21-5-11-29-16-20(21)31-24(33)22(23(27)28)19-14-25(8-2-3-9-25)10-4-17(26)15-30-19/h17-23,29-30H,2-16,27-28H2,1H3,(H,31,33).
What are the key properties of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide?
3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide has a molecular weight of 482.69 g/mol, XLogP of 0.84, 6 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-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-3-yl]propanamide is sourced from PubChem (CID 155150859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).