(1S,4R,8R)-9-(2-methoxypyridine-3-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C18H23N3O4 — CID 154823419

IUPAC(1S,4R,8R)-9-(2-methoxypyridine-3-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCOc1ncccc1C(=O)N1CC[C@@]23OC[C@@H](C(C)C)N2C(=O)C[C@@H]13
InChIInChI=1S/C18H23N3O4/c1-11(2)13-10-25-18-6-8-20(14(18)9-15(22)21(13)18)17(23)12-5-4-7-19-16(12)24-3/h4-5,7,11,13-14H,6,8-10H2,1-3H3/t13-,14+,18-/m0/s1
InChIKeyLLBDRWBJRRSVHQ-IYOUNJFTSA-N
MW345.40 g/mol
LogP1.29
Rot. Bonds3

About (1S,4R,8R)-9-(2-methoxypyridine-3-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-9-(2-methoxypyridine-3-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154823419) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (1S,4R,8R)-9-(2-methoxypyridine-3-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-9-(2-methoxypyridine-3-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154823419
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(1S,4R,8R)-9-(2-methoxypyridine-3-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCOc1ncccc1C(=O)N1CC[C@@]23OC[C@@H](C(C)C)N2C(=O)C[C@@H]13
InChIInChI=1S/C18H23N3O4/c1-11(2)13-10-25-18-6-8-20(14(18)9-15(22)21(13)18)17(23)12-5-4-7-19-16(12)24-3/h4-5,7,11,13-14H,6,8-10H2,1-3H3/t13-,14+,18-/m0/s1
InChIKeyLLBDRWBJRRSVHQ-IYOUNJFTSA-N
XLogP1.29
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,4R,8R)-9-[2-(methylamino)pyridine-3-carbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154824054
(1S,4R,8R)-9-(naphthalene-1-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155493026
(1S,4R,8R)-9-[2-(2-fluorophenyl)benzoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155501396
(1S,4R,8R)-9-(6-chloroquinoline-5-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154822653
(1S,4R,8R)-4-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154823475
(1S,4R,8R)-9-(1-methyl-6-oxopyridine-3-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154816544
(1S,4R,8R)-4-propan-2-yl-9-(1H-pyrrole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154823027
(1S,4R,8R)-9-(4-methoxy-1H-indole-2-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155509049
(1S,4R,8R)-9-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155504129
(1S,4R,8R)-9-[3-(3-hydroxyphenyl)propanoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155500745
(1S,4R,8R)-9-[2-(4-fluorophenyl)acetyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155503567
(1S,4R,8R)-9-(4-hydroxy-3-methoxybenzoyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154822926

Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-9-(2-methoxypyridine-3-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-9-(2-methoxypyridine-3-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154823419) is (1S,4R,8R)-9-(2-methoxypyridine-3-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-9-(2-methoxypyridine-3-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-9-(2-methoxypyridine-3-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is COc1ncccc1C(=O)N1CC[C@@]23OC[C@@H](C(C)C)N2C(=O)C[C@@H]13.
What is the InChIKey of (1S,4R,8R)-9-(2-methoxypyridine-3-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is LLBDRWBJRRSVHQ-IYOUNJFTSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-11(2)13-10-25-18-6-8-20(14(18)9-15(22)21(13)18)17(23)12-5-4-7-19-16(12)24-3/h4-5,7,11,13-14H,6,8-10H2,1-3H3/t13-,14+,18-/m0/s1.
What are the key properties of (1S,4R,8R)-9-(2-methoxypyridine-3-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-(2-methoxypyridine-3-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 345.40 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-9-(2-methoxypyridine-3-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154823419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).