(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C24H29N3O2 — CID 164698854

IUPAC(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(c4ccccn4)C3)[C@@H]3CCCC(=O)N32)c1
InChIInChI=1S/C24H29N3O2/c1-29-20-7-4-6-17(12-20)13-22-19-14-18(21-8-5-10-24(28)27(21)22)15-26(16-19)23-9-2-3-11-25-23/h2-4,6-7,9,11-12,18-19,21-22H,5,8,10,13-16H2,1H3/t18-,19+,21+,22+/m1/s1
InChIKeyNTOZMTOMMGKOQV-WAGURGNTSA-N
MW391.51 g/mol
LogP3.54
Rot. Bonds4

About (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164698854) has the molecular formula C24H29N3O2 and a molecular weight of 391.51 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164698854
Molecular FormulaC24H29N3O2
Molecular Weight391.51 g/mol
Exact Mass391.23
IUPAC Name(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(c4ccccn4)C3)[C@@H]3CCCC(=O)N32)c1
InChIInChI=1S/C24H29N3O2/c1-29-20-7-4-6-17(12-20)13-22-19-14-18(21-8-5-10-24(28)27(21)22)15-26(16-19)23-9-2-3-11-25-23/h2-4,6-7,9,11-12,18-19,21-22H,5,8,10,13-16H2,1H3/t18-,19+,21+,22+/m1/s1
InChIKeyNTOZMTOMMGKOQV-WAGURGNTSA-N
XLogP3.54
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164698854) is (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is COc1cccc(C[C@H]2[C@H]3C[C@H](CN(c4ccccn4)C3)[C@@H]3CCCC(=O)N32)c1.
What is the InChIKey of (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is NTOZMTOMMGKOQV-WAGURGNTSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-29-20-7-4-6-17(12-20)13-22-19-14-18(21-8-5-10-24(28)27(21)22)15-26(16-19)23-9-2-3-11-25-23/h2-4,6-7,9,11-12,18-19,21-22H,5,8,10,13-16H2,1H3/t18-,19+,21+,22+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 391.51 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164698854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).