(2S,3S,5R,6R)-3-phenylmethoxy-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one

C29H31NO4 — CID 134836527

IUPAC(2S,3S,5R,6R)-3-phenylmethoxy-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
SMILESO=C1[C@@H](COCc2ccccc2)[C@H]2C[C@H](OCc3ccccc3)[C@H](COCc3ccccc3)N12
InChIInChI=1S/C29H31NO4/c31-29-25(20-32-17-22-10-4-1-5-11-22)26-16-28(34-19-24-14-8-3-9-15-24)27(30(26)29)21-33-18-23-12-6-2-7-13-23/h1-15,25-28H,16-21H2/t25-,26+,27-,28-/m0/s1
InChIKeyGQDSFVVKIIBIOJ-PUHABZHSSA-N
MW457.57 g/mol
LogP4.60
Rot. Bonds11

About (2S,3S,5R,6R)-3-phenylmethoxy-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one

(2S,3S,5R,6R)-3-phenylmethoxy-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 134836527) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is (2S,3S,5R,6R)-3-phenylmethoxy-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(2S,3S,5R,6R)-3-phenylmethoxy-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID134836527
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name(2S,3S,5R,6R)-3-phenylmethoxy-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
SMILESO=C1[C@@H](COCc2ccccc2)[C@H]2C[C@H](OCc3ccccc3)[C@H](COCc3ccccc3)N12
InChIInChI=1S/C29H31NO4/c31-29-25(20-32-17-22-10-4-1-5-11-22)26-16-28(34-19-24-14-8-3-9-15-24)27(30(26)29)21-33-18-23-12-6-2-7-13-23/h1-15,25-28H,16-21H2/t25-,26+,27-,28-/m0/s1
InChIKeyGQDSFVVKIIBIOJ-PUHABZHSSA-N
XLogP4.60
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,3S,5R,6R)-3-phenylmethoxy-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,5R,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-1-en-2-yl-1-azabicyclo[3.2.0]heptan-7-one
CID 90180932
(2S,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-propan-2-ylidene-1-azabicyclo[3.2.0]heptan-7-one
CID 90180936
(2S,3S,5R,6R)-6-(diethoxymethyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836475
(2S,3S,4S,5S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 132499559
(2S,3S,4S,5S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 132499561
(2S,3S,4S,5S,6R)-6-(diethoxymethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836472
(2S,3R,4R,5R,6S)-6-(diethoxymethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836473
(2S,3R,4R,5S,6R)-6-(diethoxymethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836474
(2S,3S,5R,6S)-6-(diethoxymethyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836476
(2R,3R,4R,5R,6S)-3,4-bis(phenylmethoxy)-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836477
(2S,3R,4R,5S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836528
(2S,3S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836529

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,6R)-3-phenylmethoxy-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (2S,3S,5R,6R)-3-phenylmethoxy-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one (CID 134836527) is (2S,3S,5R,6R)-3-phenylmethoxy-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (2S,3S,5R,6R)-3-phenylmethoxy-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (2S,3S,5R,6R)-3-phenylmethoxy-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one is O=C1[C@@H](COCc2ccccc2)[C@H]2C[C@H](OCc3ccccc3)[C@H](COCc3ccccc3)N12.
What is the InChIKey of (2S,3S,5R,6R)-3-phenylmethoxy-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is GQDSFVVKIIBIOJ-PUHABZHSSA-N. The full InChI is InChI=1S/C29H31NO4/c31-29-25(20-32-17-22-10-4-1-5-11-22)26-16-28(34-19-24-14-8-3-9-15-24)27(30(26)29)21-33-18-23-12-6-2-7-13-23/h1-15,25-28H,16-21H2/t25-,26+,27-,28-/m0/s1.
What are the key properties of (2S,3S,5R,6R)-3-phenylmethoxy-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
(2S,3S,5R,6R)-3-phenylmethoxy-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 457.57 g/mol, XLogP of 4.60, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,6R)-3-phenylmethoxy-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 134836527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).