(6R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-trien-7-one

C29H29Cl2N7O2 — CID 126546010

IUPAC(6R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-trien-7-one
SMILESO=C1NCCCCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cccc(c2)N2CCC[C@H]12
InChIInChI=1S/C29H29Cl2N7O2/c30-20-10-11-25(38-17-27(31)34-35-38)22(15-20)23-16-28(39)37(18-33-23)24-8-2-1-3-12-32-29(40)26-9-5-13-36(26)21-7-4-6-19(24)14-21/h4,6-7,10-11,14-18,24,26H,1-3,5,8-9,12-13H2,(H,32,40)/t24-,26+/m0/s1
InChIKeyUDSGVBWWFMOOEM-AZGAKELHSA-N
MW578.50 g/mol
LogP5.05
Rot. Bonds3

About (6R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-trien-7-one

(6R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-trien-7-one (PubChem CID 126546010) has the molecular formula C29H29Cl2N7O2 and a molecular weight of 578.50 g/mol. Its IUPAC name is (6R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-trien-7-one.

Molecular Properties

Compound Name(6R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-trien-7-one
PubChem CID126546010
Molecular FormulaC29H29Cl2N7O2
Molecular Weight578.50 g/mol
Exact Mass577.18
IUPAC Name(6R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-trien-7-one
SMILESO=C1NCCCCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cccc(c2)N2CCC[C@H]12
InChIInChI=1S/C29H29Cl2N7O2/c30-20-10-11-25(38-17-27(31)34-35-38)22(15-20)23-16-28(39)37(18-33-23)24-8-2-1-3-12-32-29(40)26-9-5-13-36(26)21-7-4-6-19(24)14-21/h4,6-7,10-11,14-18,24,26H,1-3,5,8-9,12-13H2,(H,32,40)/t24-,26+/m0/s1
InChIKeyUDSGVBWWFMOOEM-AZGAKELHSA-N
XLogP5.05
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.50
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-trien-7-one?
The IUPAC name of (6R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-trien-7-one (CID 126546010) is (6R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-trien-7-one.
What is the SMILES notation for (6R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-trien-7-one?
The canonical SMILES for (6R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-trien-7-one is O=C1NCCCCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cccc(c2)N2CCC[C@H]12.
What is the InChIKey of (6R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-trien-7-one?
The InChIKey is UDSGVBWWFMOOEM-AZGAKELHSA-N. The full InChI is InChI=1S/C29H29Cl2N7O2/c30-20-10-11-25(38-17-27(31)34-35-38)22(15-20)23-16-28(39)37(18-33-23)24-8-2-1-3-12-32-29(40)26-9-5-13-36(26)21-7-4-6-19(24)14-21/h4,6-7,10-11,14-18,24,26H,1-3,5,8-9,12-13H2,(H,32,40)/t24-,26+/m0/s1.
What are the key properties of (6R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-trien-7-one?
(6R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-trien-7-one has a molecular weight of 578.50 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-trien-7-one is sourced from PubChem (CID 126546010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).