(1R,8R,9S)-6-oxo-11-pyrimidin-2-yl-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide

C21H21N5O2S — CID 171909610

IUPAC(1R,8R,9S)-6-oxo-11-pyrimidin-2-yl-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
SMILESO=C(NCc1ccsc1)[C@H]1[C@H]2C[C@H](CN(c3ncccn3)C2)c2cccc(=O)n21
InChIInChI=1S/C21H21N5O2S/c27-18-4-1-3-17-15-9-16(12-25(11-15)21-22-6-2-7-23-21)19(26(17)18)20(28)24-10-14-5-8-29-13-14/h1-8,13,15-16,19H,9-12H2,(H,24,28)/t15-,16+,19-/m1/s1
InChIKeyKPZSMCYIYXJZKE-JTDSTZFVSA-N
MW407.50 g/mol
LogP2.18
Rot. Bonds4

About (1R,8R,9S)-6-oxo-11-pyrimidin-2-yl-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide

(1R,8R,9S)-6-oxo-11-pyrimidin-2-yl-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide (PubChem CID 171909610) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is (1R,8R,9S)-6-oxo-11-pyrimidin-2-yl-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide.

Molecular Properties

Compound Name(1R,8R,9S)-6-oxo-11-pyrimidin-2-yl-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
PubChem CID171909610
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name(1R,8R,9S)-6-oxo-11-pyrimidin-2-yl-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
SMILESO=C(NCc1ccsc1)[C@H]1[C@H]2C[C@H](CN(c3ncccn3)C2)c2cccc(=O)n21
InChIInChI=1S/C21H21N5O2S/c27-18-4-1-3-17-15-9-16(12-25(11-15)21-22-6-2-7-23-21)19(26(17)18)20(28)24-10-14-5-8-29-13-14/h1-8,13,15-16,19H,9-12H2,(H,24,28)/t15-,16+,19-/m1/s1
InChIKeyKPZSMCYIYXJZKE-JTDSTZFVSA-N
XLogP2.18
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(1S,8R,9R)-11-(5-ethyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171992295
(1S,8R,9R)-6-oxo-11-pyrazin-2-yl-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171992117
(1S,8R,9R)-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171992191
(3aR,6aR)-5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97377083
(1R,8R,9S)-N-[(6-methoxy-3-pyridinyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride
CID 171711480
(1R,8R,9S)-11-(furan-2-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171908245
(1R,8R,9S)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171908143
(1R,8R,9S)-11-acetyl-6-oxo-N-[2-(1H-pyrazol-5-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 169422383
(1R,8R,9S)-11-acetyl-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 169416828
(1R,8R,9S)-N-[2-(furan-2-yl)ethyl]-6-oxo-11-(pyrimidin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171909020
(1R,8R,9S)-N-[(3-ethylimidazol-4-yl)methyl]-11-(furan-2-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171909275
(1R,8R,9S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride
CID 171707436

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S)-6-oxo-11-pyrimidin-2-yl-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide?
The IUPAC name of (1R,8R,9S)-6-oxo-11-pyrimidin-2-yl-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide (CID 171909610) is (1R,8R,9S)-6-oxo-11-pyrimidin-2-yl-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide.
What is the SMILES notation for (1R,8R,9S)-6-oxo-11-pyrimidin-2-yl-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide?
The canonical SMILES for (1R,8R,9S)-6-oxo-11-pyrimidin-2-yl-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide is O=C(NCc1ccsc1)[C@H]1[C@H]2C[C@H](CN(c3ncccn3)C2)c2cccc(=O)n21.
What is the InChIKey of (1R,8R,9S)-6-oxo-11-pyrimidin-2-yl-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide?
The InChIKey is KPZSMCYIYXJZKE-JTDSTZFVSA-N. The full InChI is InChI=1S/C21H21N5O2S/c27-18-4-1-3-17-15-9-16(12-25(11-15)21-22-6-2-7-23-21)19(26(17)18)20(28)24-10-14-5-8-29-13-14/h1-8,13,15-16,19H,9-12H2,(H,24,28)/t15-,16+,19-/m1/s1.
What are the key properties of (1R,8R,9S)-6-oxo-11-pyrimidin-2-yl-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide?
(1R,8R,9S)-6-oxo-11-pyrimidin-2-yl-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S)-6-oxo-11-pyrimidin-2-yl-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide is sourced from PubChem (CID 171909610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).