4-[(2S,3R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile

C29H29N3O4 — CID 129180028

IUPAC4-[(2S,3R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)C(CN3CCCC3)C(c3ccccc3)C1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C29H29N3O4/c1-35-23-16-31-17-24-26(23)28(34)27(33)22(18-32-13-5-6-14-32)25(20-7-3-2-4-8-20)29(28,36-24)21-11-9-19(15-30)10-12-21/h2-4,7-12,16-17,22,25,27,33-34H,5-6,13-14,18H2,1H3/t22?,25?,27-,28+,29?/m1/s1
InChIKeyQUWLERJQXUSKIV-OIIDBTIASA-N
MW483.57 g/mol
LogP3.31
Rot. Bonds5

About 4-[(2S,3R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile

4-[(2S,3R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (PubChem CID 129180028) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 4-[(2S,3R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S,3R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
PubChem CID129180028
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name4-[(2S,3R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)C(CN3CCCC3)C(c3ccccc3)C1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C29H29N3O4/c1-35-23-16-31-17-24-26(23)28(34)27(33)22(18-32-13-5-6-14-32)25(20-7-3-2-4-8-20)29(28,36-24)21-11-9-19(15-30)10-12-21/h2-4,7-12,16-17,22,25,27,33-34H,5-6,13-14,18H2,1H3/t22?,25?,27-,28+,29?/m1/s1
InChIKeyQUWLERJQXUSKIV-OIIDBTIASA-N
XLogP3.31
TPSA98.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(2S,3R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The IUPAC name of 4-[(2S,3R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (CID 129180028) is 4-[(2S,3R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile.
What is the SMILES notation for 4-[(2S,3R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The canonical SMILES for 4-[(2S,3R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile is COc1cncc2c1[C@]1(O)[C@H](O)C(CN3CCCC3)C(c3ccccc3)C1(c1ccc(C#N)cc1)O2.
What is the InChIKey of 4-[(2S,3R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The InChIKey is QUWLERJQXUSKIV-OIIDBTIASA-N. The full InChI is InChI=1S/C29H29N3O4/c1-35-23-16-31-17-24-26(23)28(34)27(33)22(18-32-13-5-6-14-32)25(20-7-3-2-4-8-20)29(28,36-24)21-11-9-19(15-30)10-12-21/h2-4,7-12,16-17,22,25,27,33-34H,5-6,13-14,18H2,1H3/t22?,25?,27-,28+,29?/m1/s1.
What are the key properties of 4-[(2S,3R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
4-[(2S,3R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile has a molecular weight of 483.57 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile is sourced from PubChem (CID 129180028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).