1-[(1R,5S,7R,8S)-2-methyl-8-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione

C33H31N3O6 — CID 45104832

IUPAC1-[(1R,5S,7R,8S)-2-methyl-8-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione
SMILESCN1OC[C@]2(COCc3ccc4ccccc4c3)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]1[C@@H]2OCc1ccc2ccccc2c1
InChIInChI=1S/C33H31N3O6/c1-35-29-30(40-19-23-11-13-25-7-3-5-9-27(25)17-23)33(21-41-35,42-31(29)36-15-14-28(37)34-32(36)38)20-39-18-22-10-12-24-6-2-4-8-26(24)16-22/h2-17,29-31H,18-21H2,1H3,(H,34,37,38)/t29-,30+,31-,33+/m1/s1
InChIKeySPWBVKVWJCFEFN-GARBSBLASA-N
MW565.63 g/mol
LogP4.16
Rot. Bonds8

About 1-[(1R,5S,7R,8S)-2-methyl-8-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione

1-[(1R,5S,7R,8S)-2-methyl-8-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione (PubChem CID 45104832) has the molecular formula C33H31N3O6 and a molecular weight of 565.63 g/mol. Its IUPAC name is 1-[(1R,5S,7R,8S)-2-methyl-8-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R,5S,7R,8S)-2-methyl-8-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione
PubChem CID45104832
Molecular FormulaC33H31N3O6
Molecular Weight565.63 g/mol
Exact Mass565.22
IUPAC Name1-[(1R,5S,7R,8S)-2-methyl-8-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione
SMILESCN1OC[C@]2(COCc3ccc4ccccc4c3)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]1[C@@H]2OCc1ccc2ccccc2c1
InChIInChI=1S/C33H31N3O6/c1-35-29-30(40-19-23-11-13-25-7-3-5-9-27(25)17-23)33(21-41-35,42-31(29)36-15-14-28(37)34-32(36)38)20-39-18-22-10-12-24-6-2-4-8-26(24)16-22/h2-17,29-31H,18-21H2,1H3,(H,34,37,38)/t29-,30+,31-,33+/m1/s1
InChIKeySPWBVKVWJCFEFN-GARBSBLASA-N
XLogP4.16
TPSA95.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(1R,5S,7R,8S)-2-methyl-8-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S,7R,8S)-2-methyl-8-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(1R,5S,7R,8S)-2-methyl-8-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione (CID 45104832) is 1-[(1R,5S,7R,8S)-2-methyl-8-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R,5S,7R,8S)-2-methyl-8-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R,5S,7R,8S)-2-methyl-8-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione is CN1OC[C@]2(COCc3ccc4ccccc4c3)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]1[C@@H]2OCc1ccc2ccccc2c1.
What is the InChIKey of 1-[(1R,5S,7R,8S)-2-methyl-8-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione?
The InChIKey is SPWBVKVWJCFEFN-GARBSBLASA-N. The full InChI is InChI=1S/C33H31N3O6/c1-35-29-30(40-19-23-11-13-25-7-3-5-9-27(25)17-23)33(21-41-35,42-31(29)36-15-14-28(37)34-32(36)38)20-39-18-22-10-12-24-6-2-4-8-26(24)16-22/h2-17,29-31H,18-21H2,1H3,(H,34,37,38)/t29-,30+,31-,33+/m1/s1.
What are the key properties of 1-[(1R,5S,7R,8S)-2-methyl-8-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione?
1-[(1R,5S,7R,8S)-2-methyl-8-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione has a molecular weight of 565.63 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S,7R,8S)-2-methyl-8-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 45104832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).