N-[[(1S,5S,6R,7R)-3-(5-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide

C24H27N3O2 — CID 171339584

IUPACN-[[(1S,5S,6R,7R)-3-(5-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide
SMILESCc1ccc(N2C[C@@H]3[C@H](CNC(=O)C=Cc4ccccc4)[C@H]4CC[C@]3(C2)O4)nc1
InChIInChI=1S/C24H27N3O2/c1-17-7-9-22(25-13-17)27-15-20-19(21-11-12-24(20,16-27)29-21)14-26-23(28)10-8-18-5-3-2-4-6-18/h2-10,13,19-21H,11-12,14-16H2,1H3,(H,26,28)/t19-,20+,21+,24+/m0/s1
InChIKeyBJXZGQXSXCJRFY-FBHSLPMESA-N
MW389.50 g/mol
LogP3.20
Rot. Bonds5

About N-[[(1S,5S,6R,7R)-3-(5-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide

N-[[(1S,5S,6R,7R)-3-(5-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide (PubChem CID 171339584) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(5-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(5-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide
PubChem CID171339584
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC NameN-[[(1S,5S,6R,7R)-3-(5-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide
SMILESCc1ccc(N2C[C@@H]3[C@H](CNC(=O)C=Cc4ccccc4)[C@H]4CC[C@]3(C2)O4)nc1
InChIInChI=1S/C24H27N3O2/c1-17-7-9-22(25-13-17)27-15-20-19(21-11-12-24(20,16-27)29-21)14-26-23(28)10-8-18-5-3-2-4-6-18/h2-10,13,19-21H,11-12,14-16H2,1H3,(H,26,28)/t19-,20+,21+,24+/m0/s1
InChIKeyBJXZGQXSXCJRFY-FBHSLPMESA-N
XLogP3.20
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-(5-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-(5-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide (CID 171339584) is N-[[(1S,5S,6R,7R)-3-(5-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(5-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(5-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide is Cc1ccc(N2C[C@@H]3[C@H](CNC(=O)C=Cc4ccccc4)[C@H]4CC[C@]3(C2)O4)nc1.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(5-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide?
The InChIKey is BJXZGQXSXCJRFY-FBHSLPMESA-N. The full InChI is InChI=1S/C24H27N3O2/c1-17-7-9-22(25-13-17)27-15-20-19(21-11-12-24(20,16-27)29-21)14-26-23(28)10-8-18-5-3-2-4-6-18/h2-10,13,19-21H,11-12,14-16H2,1H3,(H,26,28)/t19-,20+,21+,24+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(5-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide?
N-[[(1S,5S,6R,7R)-3-(5-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide has a molecular weight of 389.50 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-(5-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 171339584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).