4-[[3-[[(2S)-2-phenylcyclopropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzamide

C25H31N3O2 — CID 163704417

IUPAC4-[[3-[[(2S)-2-phenylcyclopropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzamide
SMILESNC(=O)c1ccc(CN2CCC3(CC2)CC(NC2C[C@H]2c2ccccc2)CO3)cc1
InChIInChI=1S/C25H31N3O2/c26-24(29)20-8-6-18(7-9-20)16-28-12-10-25(11-13-28)15-21(17-30-25)27-23-14-22(23)19-4-2-1-3-5-19/h1-9,21-23,27H,10-17H2,(H2,26,29)/t21?,22-,23?/m0/s1
InChIKeyKDUKTBOBULEDNZ-KOENEWCDSA-N
MW405.54 g/mol
LogP3.05
Rot. Bonds6

About 4-[[3-[[(2S)-2-phenylcyclopropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzamide

4-[[3-[[(2S)-2-phenylcyclopropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzamide (PubChem CID 163704417) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 4-[[3-[[(2S)-2-phenylcyclopropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[3-[[(2S)-2-phenylcyclopropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzamide
PubChem CID163704417
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name4-[[3-[[(2S)-2-phenylcyclopropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzamide
SMILESNC(=O)c1ccc(CN2CCC3(CC2)CC(NC2C[C@H]2c2ccccc2)CO3)cc1
InChIInChI=1S/C25H31N3O2/c26-24(29)20-8-6-18(7-9-20)16-28-12-10-25(11-13-28)15-21(17-30-25)27-23-14-22(23)19-4-2-1-3-5-19/h1-9,21-23,27H,10-17H2,(H2,26,29)/t21?,22-,23?/m0/s1
InChIKeyKDUKTBOBULEDNZ-KOENEWCDSA-N
XLogP3.05
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(2S)-2-phenylcyclopropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzamide?
The IUPAC name of 4-[[3-[[(2S)-2-phenylcyclopropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzamide (CID 163704417) is 4-[[3-[[(2S)-2-phenylcyclopropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzamide.
What is the SMILES notation for 4-[[3-[[(2S)-2-phenylcyclopropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzamide?
The canonical SMILES for 4-[[3-[[(2S)-2-phenylcyclopropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzamide is NC(=O)c1ccc(CN2CCC3(CC2)CC(NC2C[C@H]2c2ccccc2)CO3)cc1.
What is the InChIKey of 4-[[3-[[(2S)-2-phenylcyclopropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzamide?
The InChIKey is KDUKTBOBULEDNZ-KOENEWCDSA-N. The full InChI is InChI=1S/C25H31N3O2/c26-24(29)20-8-6-18(7-9-20)16-28-12-10-25(11-13-28)15-21(17-30-25)27-23-14-22(23)19-4-2-1-3-5-19/h1-9,21-23,27H,10-17H2,(H2,26,29)/t21?,22-,23?/m0/s1.
What are the key properties of 4-[[3-[[(2S)-2-phenylcyclopropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzamide?
4-[[3-[[(2S)-2-phenylcyclopropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzamide has a molecular weight of 405.54 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[(2S)-2-phenylcyclopropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzamide is sourced from PubChem (CID 163704417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).