4-[[(1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-(oxan-4-yl)pyridin-2-one

C30H39N7O3 — CID 171624019

IUPAC4-[[(1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-(oxan-4-yl)pyridin-2-one
SMILESCN(C)Cc1cccc(N2c3nc(Nc4ccn(C5CCOCC5)c(=O)c4)ncc3[C@@]3(C)COC(C)(C)C[C@@H]23)n1
InChIInChI=1S/C30H39N7O3/c1-29(2)16-24-30(3,19-40-29)23-17-31-28(33-20-9-12-36(26(38)15-20)22-10-13-39-14-11-22)34-27(23)37(24)25-8-6-7-21(32-25)18-35(4)5/h6-9,12,15,17,22,24H,10-11,13-14,16,18-19H2,1-5H3,(H,31,33,34)/t24-,30-/m1/s1
InChIKeyQDEOPXNLMOTOCG-AYWVHJORSA-N
MW545.69 g/mol
LogP4.17
Rot. Bonds6

About 4-[[(1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-(oxan-4-yl)pyridin-2-one

4-[[(1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-(oxan-4-yl)pyridin-2-one (PubChem CID 171624019) has the molecular formula C30H39N7O3 and a molecular weight of 545.69 g/mol. Its IUPAC name is 4-[[(1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-(oxan-4-yl)pyridin-2-one.

Molecular Properties

Compound Name4-[[(1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-(oxan-4-yl)pyridin-2-one
PubChem CID171624019
Molecular FormulaC30H39N7O3
Molecular Weight545.69 g/mol
Exact Mass545.31
IUPAC Name4-[[(1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-(oxan-4-yl)pyridin-2-one
SMILESCN(C)Cc1cccc(N2c3nc(Nc4ccn(C5CCOCC5)c(=O)c4)ncc3[C@@]3(C)COC(C)(C)C[C@@H]23)n1
InChIInChI=1S/C30H39N7O3/c1-29(2)16-24-30(3,19-40-29)23-17-31-28(33-20-9-12-36(26(38)15-20)22-10-13-39-14-11-22)34-27(23)37(24)25-8-6-7-21(32-25)18-35(4)5/h6-9,12,15,17,22,24H,10-11,13-14,16,18-19H2,1-5H3,(H,31,33,34)/t24-,30-/m1/s1
InChIKeyQDEOPXNLMOTOCG-AYWVHJORSA-N
XLogP4.17
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.69
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[[(1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-(oxan-4-yl)pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-(oxan-4-yl)pyridin-2-one?
The IUPAC name of 4-[[(1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-(oxan-4-yl)pyridin-2-one (CID 171624019) is 4-[[(1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-(oxan-4-yl)pyridin-2-one.
What is the SMILES notation for 4-[[(1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-(oxan-4-yl)pyridin-2-one?
The canonical SMILES for 4-[[(1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-(oxan-4-yl)pyridin-2-one is CN(C)Cc1cccc(N2c3nc(Nc4ccn(C5CCOCC5)c(=O)c4)ncc3[C@@]3(C)COC(C)(C)C[C@@H]23)n1.
What is the InChIKey of 4-[[(1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-(oxan-4-yl)pyridin-2-one?
The InChIKey is QDEOPXNLMOTOCG-AYWVHJORSA-N. The full InChI is InChI=1S/C30H39N7O3/c1-29(2)16-24-30(3,19-40-29)23-17-31-28(33-20-9-12-36(26(38)15-20)22-10-13-39-14-11-22)34-27(23)37(24)25-8-6-7-21(32-25)18-35(4)5/h6-9,12,15,17,22,24H,10-11,13-14,16,18-19H2,1-5H3,(H,31,33,34)/t24-,30-/m1/s1.
What are the key properties of 4-[[(1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-(oxan-4-yl)pyridin-2-one?
4-[[(1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-(oxan-4-yl)pyridin-2-one has a molecular weight of 545.69 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-(oxan-4-yl)pyridin-2-one is sourced from PubChem (CID 171624019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).