(3R,6S)-10-hydroxy-6-methyl-8,11-dioxo-N-(pyridazin-4-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide

C17H17N5O5 — CID 163204720

IUPAC(3R,6S)-10-hydroxy-6-methyl-8,11-dioxo-N-(pyridazin-4-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
SMILESC[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccnnc4)c(=O)c(O)c3C(=O)N12
InChIInChI=1S/C17H17N5O5/c1-9-8-27-12-7-21-6-11(14(23)15(24)13(21)17(26)22(9)12)16(25)18-4-10-2-3-19-20-5-10/h2-3,5-6,9,12,24H,4,7-8H2,1H3,(H,18,25)/t9-,12+/m0/s1
InChIKeyXRMJPPRZWWMMPT-JOYOIKCWSA-N
MW371.35 g/mol
LogP-0.53
Rot. Bonds3

About (3R,6S)-10-hydroxy-6-methyl-8,11-dioxo-N-(pyridazin-4-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide

(3R,6S)-10-hydroxy-6-methyl-8,11-dioxo-N-(pyridazin-4-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide (PubChem CID 163204720) has the molecular formula C17H17N5O5 and a molecular weight of 371.35 g/mol. Its IUPAC name is (3R,6S)-10-hydroxy-6-methyl-8,11-dioxo-N-(pyridazin-4-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide.

Molecular Properties

Compound Name(3R,6S)-10-hydroxy-6-methyl-8,11-dioxo-N-(pyridazin-4-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
PubChem CID163204720
Molecular FormulaC17H17N5O5
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC Name(3R,6S)-10-hydroxy-6-methyl-8,11-dioxo-N-(pyridazin-4-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
SMILESC[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccnnc4)c(=O)c(O)c3C(=O)N12
InChIInChI=1S/C17H17N5O5/c1-9-8-27-12-7-21-6-11(14(23)15(24)13(21)17(26)22(9)12)16(25)18-4-10-2-3-19-20-5-10/h2-3,5-6,9,12,24H,4,7-8H2,1H3,(H,18,25)/t9-,12+/m0/s1
InChIKeyXRMJPPRZWWMMPT-JOYOIKCWSA-N
XLogP-0.53
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3S,7R)-N-(furan-3-ylmethyl)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 71592941
(3R,6S)-6-tert-butyl-N-[(4-fluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713669
(3R,6S)-N-benzyl-10-methoxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide;carbanide;rhenium
CID 161432776
(3S,6R)-N-[(4-fluorophenyl)methyl]-11-hydroxy-6-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 102584023
(3S)-N-[(3,5-difluoro-4-pyridinyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 167013504
(3R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 176520150
(3S,7R)-N-(cyclohexylmethyl)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 118592022
(4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide sodium salt
CID 67179015
(3S,7R)-11-hydroxy-7-methyl-9,12-dioxo-N-(oxolan-2-ylmethyl)-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 71592911
(3S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-(2-methylpropyl)-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713675
(3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-(hydroxymethoxy)-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 70928884
(3R,6S)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713656

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-10-hydroxy-6-methyl-8,11-dioxo-N-(pyridazin-4-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
The IUPAC name of (3R,6S)-10-hydroxy-6-methyl-8,11-dioxo-N-(pyridazin-4-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide (CID 163204720) is (3R,6S)-10-hydroxy-6-methyl-8,11-dioxo-N-(pyridazin-4-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide.
What is the SMILES notation for (3R,6S)-10-hydroxy-6-methyl-8,11-dioxo-N-(pyridazin-4-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
The canonical SMILES for (3R,6S)-10-hydroxy-6-methyl-8,11-dioxo-N-(pyridazin-4-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide is C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccnnc4)c(=O)c(O)c3C(=O)N12.
What is the InChIKey of (3R,6S)-10-hydroxy-6-methyl-8,11-dioxo-N-(pyridazin-4-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
The InChIKey is XRMJPPRZWWMMPT-JOYOIKCWSA-N. The full InChI is InChI=1S/C17H17N5O5/c1-9-8-27-12-7-21-6-11(14(23)15(24)13(21)17(26)22(9)12)16(25)18-4-10-2-3-19-20-5-10/h2-3,5-6,9,12,24H,4,7-8H2,1H3,(H,18,25)/t9-,12+/m0/s1.
What are the key properties of (3R,6S)-10-hydroxy-6-methyl-8,11-dioxo-N-(pyridazin-4-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
(3R,6S)-10-hydroxy-6-methyl-8,11-dioxo-N-(pyridazin-4-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide has a molecular weight of 371.35 g/mol, XLogP of -0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-10-hydroxy-6-methyl-8,11-dioxo-N-(pyridazin-4-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide is sourced from PubChem (CID 163204720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).