(5R,6R,7R)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C26H31N3O5 — CID 23896849

IUPAC(5R,6R,7R)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCNC(=O)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)Nc3ccc4ccccc4c3)C23CC[C@H]1O3
InChIInChI=1S/C26H31N3O5/c1-2-12-27-23(31)20-19-10-11-26(34-19)21(20)25(33)29(13-5-14-30)22(26)24(32)28-18-9-8-16-6-3-4-7-17(16)15-18/h3-4,6-9,15,19-22,30H,2,5,10-14H2,1H3,(H,27,31)(H,28,32)/t19-,20+,21+,22?,26?/m1/s1
InChIKeyVJOZOBHSCDUWOI-BNWPUIRCSA-N
MW465.55 g/mol
LogP2.06
Rot. Bonds8

About (5R,6R,7R)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23896849) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is (5R,6R,7R)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6R,7R)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23896849
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name(5R,6R,7R)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCNC(=O)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)Nc3ccc4ccccc4c3)C23CC[C@H]1O3
InChIInChI=1S/C26H31N3O5/c1-2-12-27-23(31)20-19-10-11-26(34-19)21(20)25(33)29(13-5-14-30)22(26)24(32)28-18-9-8-16-6-3-4-7-17(16)15-18/h3-4,6-9,15,19-22,30H,2,5,10-14H2,1H3,(H,27,31)(H,28,32)/t19-,20+,21+,22?,26?/m1/s1
InChIKeyVJOZOBHSCDUWOI-BNWPUIRCSA-N
XLogP2.06
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R,6R,7R)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5R,6R,7R)-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811986
(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952214
(5R,6S,7S)-2-N-butyl-3-(4-hydroxybutyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092090
(5R,6S,7S)-6-N-benzyl-2-N-butyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980342
(5R,6R,7R)-2-N-tert-butyl-3-(4-hydroxybutyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092866
(5R,6S,7S)-6-N-benzyl-2-N-butyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811587
(5R,6R,7R)-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25085428
(5R,6R,7R)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924817
ethyl (1R,2R,5S,6S,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23871248
(5R,6R,7R)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23784647
(5R,6S,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811582
(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952239

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6R,7R)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23896849) is (5R,6R,7R)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6R,7R)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6R,7R)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCNC(=O)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)Nc3ccc4ccccc4c3)C23CC[C@H]1O3.
What is the InChIKey of (5R,6R,7R)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is VJOZOBHSCDUWOI-BNWPUIRCSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-2-12-27-23(31)20-19-10-11-26(34-19)21(20)25(33)29(13-5-14-30)22(26)24(32)28-18-9-8-16-6-3-4-7-17(16)15-18/h3-4,6-9,15,19-22,30H,2,5,10-14H2,1H3,(H,27,31)(H,28,32)/t19-,20+,21+,22?,26?/m1/s1.
What are the key properties of (5R,6R,7R)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6R,7R)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 465.55 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23896849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).