N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]pyridine-2-carboxamide

C22H31N3O3 — CID 110143485

IUPACN-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]pyridine-2-carboxamide
SMILESCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCNC(=O)c4ccccn4)OCCC31C2
InChIInChI=1S/C22H31N3O3/c1-14(26)25-20-21(2,3)15-12-16-18(28-11-8-22(16,20)13-15)7-10-24-19(27)17-6-4-5-9-23-17/h4-6,9,15-16,18,20H,7-8,10-13H2,1-3H3,(H,24,27)(H,25,26)/t15-,16-,18-,20+,22?/m1/s1
InChIKeyKXGZNKHRRAOPTQ-VJSVJUHHSA-N
MW385.51 g/mol
LogP2.55
Rot. Bonds5

About N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]pyridine-2-carboxamide

N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]pyridine-2-carboxamide (PubChem CID 110143485) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]pyridine-2-carboxamide
PubChem CID110143485
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC NameN-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]pyridine-2-carboxamide
SMILESCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCNC(=O)c4ccccn4)OCCC31C2
InChIInChI=1S/C22H31N3O3/c1-14(26)25-20-21(2,3)15-12-16-18(28-11-8-22(16,20)13-15)7-10-24-19(27)17-6-4-5-9-23-17/h4-6,9,15-16,18,20H,7-8,10-13H2,1-3H3,(H,24,27)(H,25,26)/t15-,16-,18-,20+,22?/m1/s1
InChIKeyKXGZNKHRRAOPTQ-VJSVJUHHSA-N
XLogP2.55
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]pyridine-2-carboxamide?
The IUPAC name of N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]pyridine-2-carboxamide (CID 110143485) is N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]pyridine-2-carboxamide is CC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCNC(=O)c4ccccn4)OCCC31C2.
What is the InChIKey of N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]pyridine-2-carboxamide?
The InChIKey is KXGZNKHRRAOPTQ-VJSVJUHHSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-14(26)25-20-21(2,3)15-12-16-18(28-11-8-22(16,20)13-15)7-10-24-19(27)17-6-4-5-9-23-17/h4-6,9,15-16,18,20H,7-8,10-13H2,1-3H3,(H,24,27)(H,25,26)/t15-,16-,18-,20+,22?/m1/s1.
What are the key properties of N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]pyridine-2-carboxamide?
N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]pyridine-2-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 110143485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).