(1R,2S,6R,10R,12S)-10-[(4-methoxyphenyl)methoxy]-4-phenyl-12-pyridin-3-yl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione

C27H25N3O6 — CID 10601013

IUPAC(1R,2S,6R,10R,12S)-10-[(4-methoxyphenyl)methoxy]-4-phenyl-12-pyridin-3-yl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione
SMILESCOc1ccc(CO[C@H]2C[C@@H](c3cccnc3)[C@@H]3[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4ON3O2)cc1
InChIInChI=1S/C27H25N3O6/c1-33-20-11-9-17(10-12-20)16-34-22-14-21(18-6-5-13-28-15-18)24-23-25(36-30(24)35-22)27(32)29(26(23)31)19-7-3-2-4-8-19/h2-13,15,21-25H,14,16H2,1H3/t21-,22+,23-,24+,25+/m0/s1
InChIKeyPJSYYDOBEOLJBQ-HNRDJRCMSA-N
MW487.51 g/mol
LogP3.23
Rot. Bonds6

About (1R,2S,6R,10R,12S)-10-[(4-methoxyphenyl)methoxy]-4-phenyl-12-pyridin-3-yl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione

(1R,2S,6R,10R,12S)-10-[(4-methoxyphenyl)methoxy]-4-phenyl-12-pyridin-3-yl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione (PubChem CID 10601013) has the molecular formula C27H25N3O6 and a molecular weight of 487.51 g/mol. Its IUPAC name is (1R,2S,6R,10R,12S)-10-[(4-methoxyphenyl)methoxy]-4-phenyl-12-pyridin-3-yl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,10R,12S)-10-[(4-methoxyphenyl)methoxy]-4-phenyl-12-pyridin-3-yl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione
PubChem CID10601013
Molecular FormulaC27H25N3O6
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Name(1R,2S,6R,10R,12S)-10-[(4-methoxyphenyl)methoxy]-4-phenyl-12-pyridin-3-yl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione
SMILESCOc1ccc(CO[C@H]2C[C@@H](c3cccnc3)[C@@H]3[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4ON3O2)cc1
InChIInChI=1S/C27H25N3O6/c1-33-20-11-9-17(10-12-20)16-34-22-14-21(18-6-5-13-28-15-18)24-23-25(36-30(24)35-22)27(32)29(26(23)31)19-7-3-2-4-8-19/h2-13,15,21-25H,14,16H2,1H3/t21-,22+,23-,24+,25+/m0/s1
InChIKeyPJSYYDOBEOLJBQ-HNRDJRCMSA-N
XLogP3.23
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,2S,6R,10R,12S)-10-[(4-methoxyphenyl)methoxy]-4-phenyl-12-pyridin-3-yl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione with MolForge

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Related Compounds

2,5-diphenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
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CID 1043935
(3S,3aR,6aR)-2-(4-methoxyphenyl)-3,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7428662
(3R,3aS,6aR)-5-(3-methoxyphenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2042120
3-(2-phenylmethoxycyclopropyl)pyridine
CID 174946029
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124775903
(3S,3aR,6aR)-3-(4-hydroxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6958607
(3R,3aR,6aS)-3-(3-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7494367
(3S,3aS,6aS)-3-(3-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7494368
3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2867394
(3S,3aS,6aR)-2-(4-chlorophenyl)-5-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124711976
(3R,3aS,6aR)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 986938

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,10R,12S)-10-[(4-methoxyphenyl)methoxy]-4-phenyl-12-pyridin-3-yl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione?
The IUPAC name of (1R,2S,6R,10R,12S)-10-[(4-methoxyphenyl)methoxy]-4-phenyl-12-pyridin-3-yl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione (CID 10601013) is (1R,2S,6R,10R,12S)-10-[(4-methoxyphenyl)methoxy]-4-phenyl-12-pyridin-3-yl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione.
What is the SMILES notation for (1R,2S,6R,10R,12S)-10-[(4-methoxyphenyl)methoxy]-4-phenyl-12-pyridin-3-yl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione?
The canonical SMILES for (1R,2S,6R,10R,12S)-10-[(4-methoxyphenyl)methoxy]-4-phenyl-12-pyridin-3-yl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione is COc1ccc(CO[C@H]2C[C@@H](c3cccnc3)[C@@H]3[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4ON3O2)cc1.
What is the InChIKey of (1R,2S,6R,10R,12S)-10-[(4-methoxyphenyl)methoxy]-4-phenyl-12-pyridin-3-yl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione?
The InChIKey is PJSYYDOBEOLJBQ-HNRDJRCMSA-N. The full InChI is InChI=1S/C27H25N3O6/c1-33-20-11-9-17(10-12-20)16-34-22-14-21(18-6-5-13-28-15-18)24-23-25(36-30(24)35-22)27(32)29(26(23)31)19-7-3-2-4-8-19/h2-13,15,21-25H,14,16H2,1H3/t21-,22+,23-,24+,25+/m0/s1.
What are the key properties of (1R,2S,6R,10R,12S)-10-[(4-methoxyphenyl)methoxy]-4-phenyl-12-pyridin-3-yl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione?
(1R,2S,6R,10R,12S)-10-[(4-methoxyphenyl)methoxy]-4-phenyl-12-pyridin-3-yl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione has a molecular weight of 487.51 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,10R,12S)-10-[(4-methoxyphenyl)methoxy]-4-phenyl-12-pyridin-3-yl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione is sourced from PubChem (CID 10601013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).