(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

C18H24N4O3 — CID 154824054

IUPAC(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
SMILESCNc1ncccc1C(=O)N1CC[C@@]23OC[C@@H](C(C)C)N2C(=O)C[C@@H]13
InChIInChI=1S/C18H24N4O3/c1-11(2)13-10-25-18-6-8-21(14(18)9-15(23)22(13)18)17(24)12-5-4-7-20-16(12)19-3/h4-5,7,11,13-14H,6,8-10H2,1-3H3,(H,19,20)/t13-,14+,18-/m0/s1
InChIKeyXZZJDFGKMXDCPY-IYOUNJFTSA-N
MW344.42 g/mol
LogP1.32
Rot. Bonds3

About (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

(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 (PubChem CID 154824054) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154824054
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name(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
SMILESCNc1ncccc1C(=O)N1CC[C@@]23OC[C@@H](C(C)C)N2C(=O)C[C@@H]13
InChIInChI=1S/C18H24N4O3/c1-11(2)13-10-25-18-6-8-21(14(18)9-15(23)22(13)18)17(24)12-5-4-7-20-16(12)19-3/h4-5,7,11,13-14H,6,8-10H2,1-3H3,(H,19,20)/t13-,14+,18-/m0/s1
InChIKeyXZZJDFGKMXDCPY-IYOUNJFTSA-N
XLogP1.32
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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-propan-2-ylpyrimidine-4-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154816210
(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-(1-methyl-5-phenylpyrazole-3-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154821829
(1S,4R,8R)-9-(3,4-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154821626
1-methyl-5-[(1S,4R,8R)-6-oxo-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]pyrimidine-2,4-dione
CID 154821495
(1S,4R,8R)-9-[(E)-3-phenylprop-2-enoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154819952

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNc1ncccc1C(=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-(methylamino)pyridine-3-carbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is XZZJDFGKMXDCPY-IYOUNJFTSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-11(2)13-10-25-18-6-8-21(14(18)9-15(23)22(13)18)17(24)12-5-4-7-20-16(12)19-3/h4-5,7,11,13-14H,6,8-10H2,1-3H3,(H,19,20)/t13-,14+,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 344.42 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154824054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).