(1S,11R)-14-(4-methyl-1,3-oxazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one

C23H31N5O3 — CID 110202088

IUPAC(1S,11R)-14-(4-methyl-1,3-oxazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
SMILESCc1ncoc1C(=O)N1CC[C@H]2C(=O)NCCCCCCN(Cc3ccncc3)[C@@H]2C1
InChIInChI=1S/C23H31N5O3/c1-17-21(31-16-26-17)23(30)28-13-8-19-20(15-28)27(14-18-6-10-24-11-7-18)12-5-3-2-4-9-25-22(19)29/h6-7,10-11,16,19-20H,2-5,8-9,12-15H2,1H3,(H,25,29)/t19-,20-/m1/s1
InChIKeyGLJLKUGOZNZGDP-WOJBJXKFSA-N
MW425.53 g/mol
LogP2.40
Rot. Bonds3

About (1S,11R)-14-(4-methyl-1,3-oxazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one

(1S,11R)-14-(4-methyl-1,3-oxazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 110202088) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (1S,11R)-14-(4-methyl-1,3-oxazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name(1S,11R)-14-(4-methyl-1,3-oxazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
PubChem CID110202088
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name(1S,11R)-14-(4-methyl-1,3-oxazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
SMILESCc1ncoc1C(=O)N1CC[C@H]2C(=O)NCCCCCCN(Cc3ccncc3)[C@@H]2C1
InChIInChI=1S/C23H31N5O3/c1-17-21(31-16-26-17)23(30)28-13-8-19-20(15-28)27(14-18-6-10-24-11-7-18)12-5-3-2-4-9-25-22(19)29/h6-7,10-11,16,19-20H,2-5,8-9,12-15H2,1H3,(H,25,29)/t19-,20-/m1/s1
InChIKeyGLJLKUGOZNZGDP-WOJBJXKFSA-N
XLogP2.40
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,11R)-14-(4-methyl-1,3-oxazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-14-(4-methyl-1,3-oxazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of (1S,11R)-14-(4-methyl-1,3-oxazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one (CID 110202088) is (1S,11R)-14-(4-methyl-1,3-oxazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for (1S,11R)-14-(4-methyl-1,3-oxazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for (1S,11R)-14-(4-methyl-1,3-oxazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one is Cc1ncoc1C(=O)N1CC[C@H]2C(=O)NCCCCCCN(Cc3ccncc3)[C@@H]2C1.
What is the InChIKey of (1S,11R)-14-(4-methyl-1,3-oxazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is GLJLKUGOZNZGDP-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-17-21(31-16-26-17)23(30)28-13-8-19-20(15-28)27(14-18-6-10-24-11-7-18)12-5-3-2-4-9-25-22(19)29/h6-7,10-11,16,19-20H,2-5,8-9,12-15H2,1H3,(H,25,29)/t19-,20-/m1/s1.
What are the key properties of (1S,11R)-14-(4-methyl-1,3-oxazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
(1S,11R)-14-(4-methyl-1,3-oxazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 425.53 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-14-(4-methyl-1,3-oxazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 110202088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).