3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(oxetan-3-ylmethoxymethyl)piperazin-1-yl]piperidin-3-yl]propanamide

C29H54FN7O3 — CID 138645761

IUPAC3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(oxetan-3-ylmethoxymethyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCN(COCC2COC2)CC1)C1CC2(CCCCC2)CCC(F)CN1
InChIInChI=1S/C29H54FN7O3/c30-22-4-8-29(6-2-1-3-7-29)14-23(34-15-22)26(27(31)32)28(38)35-24-16-33-9-5-25(24)37-12-10-36(11-13-37)20-40-19-21-17-39-18-21/h21-27,33-34H,1-20,31-32H2,(H,35,38)
InChIKeyONSQJQLZWDHWEJ-UHFFFAOYSA-N
MW567.80 g/mol
LogP0.36
Rot. Bonds9

About 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(oxetan-3-ylmethoxymethyl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(oxetan-3-ylmethoxymethyl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 138645761) has the molecular formula C29H54FN7O3 and a molecular weight of 567.80 g/mol. Its IUPAC name is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(oxetan-3-ylmethoxymethyl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(oxetan-3-ylmethoxymethyl)piperazin-1-yl]piperidin-3-yl]propanamide
PubChem CID138645761
Molecular FormulaC29H54FN7O3
Molecular Weight567.80 g/mol
Exact Mass567.43
IUPAC Name3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(oxetan-3-ylmethoxymethyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCN(COCC2COC2)CC1)C1CC2(CCCCC2)CCC(F)CN1
InChIInChI=1S/C29H54FN7O3/c30-22-4-8-29(6-2-1-3-7-29)14-23(34-15-22)26(27(31)32)28(38)35-24-16-33-9-5-25(24)37-12-10-36(11-13-37)20-40-19-21-17-39-18-21/h21-27,33-34H,1-20,31-32H2,(H,35,38)
InChIKeyONSQJQLZWDHWEJ-UHFFFAOYSA-N
XLogP0.36
TPSA130.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.80
LogP ≤ 50.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(oxetan-3-ylmethoxymethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(oxetan-3-ylmethoxymethyl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 138645761) is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(oxetan-3-ylmethoxymethyl)piperazin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(oxetan-3-ylmethoxymethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(oxetan-3-ylmethoxymethyl)piperazin-1-yl]piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCCC1N1CCN(COCC2COC2)CC1)C1CC2(CCCCC2)CCC(F)CN1.
What is the InChIKey of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(oxetan-3-ylmethoxymethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is ONSQJQLZWDHWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54FN7O3/c30-22-4-8-29(6-2-1-3-7-29)14-23(34-15-22)26(27(31)32)28(38)35-24-16-33-9-5-25(24)37-12-10-36(11-13-37)20-40-19-21-17-39-18-21/h21-27,33-34H,1-20,31-32H2,(H,35,38).
What are the key properties of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(oxetan-3-ylmethoxymethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(oxetan-3-ylmethoxymethyl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 567.80 g/mol, XLogP of 0.36, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(oxetan-3-ylmethoxymethyl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 138645761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).